Yue Chen Group @ The University of Hong Kong

Materials physics and computation 香港大學材料物理與計算

Journal Articles


  1. C Wang and Y Chen, Anisotropic phonon scattering and thermal transport property induced by the liquid-like behavior of AgCrSe2, Nano Lett., 23 (2023) 3524.    [Full text]
  2. R Cheng, X Shen, S Klotz, Z Zeng, Z Li, A Ivanov, Y Xiao, LD Zhao, F Weber, and Y Chen, Lattice dynamics and thermal transport of PbTe under high pressure, Phys. Rev. B, 108 (2023) 104306.    [Full text]
  3. KW Leong, W Pan, X Yi, S Luo, X Zhao, Y Zhang, Y Wang, J Mao, Y Chen, J Xuan, H Wang, and DYC Leung, Next-generation magnesium-ion batteries: the quasi-solid-state approach to multivalent metal ion storage, Sci. Adv., 9 (2023) eadh1181.    [Full text]
  4. C Wang, R Cheng, and Y Chen, Theoretical evaluation of the persistence of transverse phonons across a liquid-like transition in superionic conductor KAg3Se2, Chem. Mater., 35 (2023) 1780.    [Full text]
  5. Q Wang, C Wang, C Chi, N Ouyang, R Guo, N Yang, and Y Chen, Phonon transport in freestanding SrTiO3 down to the monolayer limit, Phys. Rev. B, (2023) in press.    [Full text]
  6. X Shen, MM Koza, YH Tung, N Ouyang, CC Yang, C Wang, Y Chen, K Willa, R Heid, X Zhou, and F Weber, Soft phonon mode triggering fast Ag diffusion in superionic argyrodite Ag8GeSe6, Small, (2023) in press.    [Full text]
  7. Q Wang, Z Zeng, P Zhao, C Chen, N Ouyang, J Mao, and Y Chen, B-site columnar-ordered halide double perovskites: breaking octahedra motions induces strong lattice anharmonicity and thermal anisotropy, Chem. Mater., 35 (2023) 1633.    [Full text]
  8. W Li, S Lyu, Y Chen, and AHW Ngan, Fluctuations in local shear-fault energy produce unique and dominating strengthening in metastable complex concentrated alloys, Proc. Natl. Acad. Sci. U.S.A., 120 (2023) e2209188120.    [Full text]
  9. D Shen, R Cheng, W Wang, H Li, C Chen, Q Zhang, and Y Chen, Enhanced thermoelectric performance of p-type Bi2Si2Te6 enabled via synergistically optimizing carrier concentration and suppressing bipolar effect, Mater. Today Phys., 37 (2023) 101185.    [Full text]
  10. S Lyu, W Li, Y Xia, Y Chen, and AHW Ngan, Effects of chemical randomness on strength contributors and dislocation behaviors in a bcc multiprincipal element alloy, Phys. Rev. Materials, 7 (2023) 073602.    [Full text]
  11. W Wang, D Shen, H Li, C Chen, and Y Chen, Thermoelectric optimization of n-type AgBiSe2 via Se vacancy control and transition-metal doping, ACS Appl. Energy Mater., (2023) in press.    [Full text]
  12. Y Xia, S Lyu, W Li, Y Chen, and AHW Ngan, Defect-induced inhomogeneous atomic environments in complex concentrated alloys, Int. J. Plast., 169 (2023) 103719.    [Full text]
  13. C Wang, Q Wang, Q Zhang, C Chen, and Y Chen, Intrinsic Zn vacancies-induced wavelike tunneling of phonons and ultralow lattice thermal conductivity in Zintl phase Sr2ZnSb2, Chem. Mater., 34 (2022) 7837.    [Full text]
  14. C Chen, D Shen, C Xia, Z Zhang, W Wang, Q Zhang, and Y Chen, Integrating band engineering with point defect scattering for high thermoelectric performance in Bi2Si2Te6, Chem. Eng. J., 441 (2022) 135968.    [Full text]
  15. Z Zeng, C Zhang, N Ouyang, and Y Chen, Extreme in-plane phonon blocking in simple chainlike crystals, Phys. Rev. B, 106 (2022) 054302.    [Full text]
  16. Z Zeng, C Chen, C Zhang, Q Zhang, and Y Chen, Critical phonon frequency renormalization and dual phonon coexistence in layered Ruddlesden-Popper inorganic perovskites, Phys. Rev. B, 105 (2022) 184303.    [Full text]
  17. N Ouyang, C Wang, and Y Chen, Role of alloying in the phonon and thermal transport of SnS-SnSe across the phase transition, Mater. Today Phys., 28 (2022) 100890.    [Full text]
  18. C Liu, S Wang, X Wang, J Mao, Y Chen, NX Fang, and SP Feng, Hydrovoltaic energy harvesting from moisture flow using an ionic polymer-hydrogel-carbon composite, Energy Environ. Sci., 15 (2022) 2489.    [Full text]
  19. H Yu and Y Chen, Doping effects on the stability and superconductivity of penta-graphene-like ZrH10 and HfH10 under pressure, Phys. Rev. B, 106 (2022) 024515.    [Full text]
  20. Z Li, S Li, JP Castellan, R Heid, Y Xiao, LD Zhao, Y Chen, and F Weber, Anomalous transverse optical phonons in SnTe and PbTe, Phys. Rev. B, 105 (2022) 014308.    [Full text]
  21. Y Tang, CH Mak, C Wang, Y Fu, FF Li, G Jia, CW Hsieh, HH Shen, JC Colmenares, H Song, M Yuan, Y Chen, and HY Hsu, Bandgap funneling in bismuth-based hybrid perovskite photocatalyst with efficient visible-light-driven hydrogen evolution, Small Methods, 6 (2022) 2200326.    [Full text]
  22. C Xia and Y Chen, Role of long-range interaction on the electrical transport and electron–phonon scattering in thermoelectric Mg2Si, Appl. Phys. Lett., 120 (2022) 263901.    [Full text]
  23. N Ouyang, C Wang, and Y Chen, Temperature- and pressure-dependent phonon transport properties of SnS across phase transition from machine-learning interatomic potential, Int. J. Heat Mass Transf., 192 (2022) 122859.    [Full text]
  24. C Xia, J Wu, Y Chen, and H Chen, Dynamical structural instability and its implications for the physical properties of infinite-layer nickelates, Phys. Rev. B, 105 (2022) 115134.    [Full text]
  25. F Jiang, T Feng, Y Zhu, Z Han, R Shu, C Chen, Y Zhang, C Xia, X Wu, H Yu, C Liu, Y Chen, and W Liu, Extraordinary thermoelectric performance, thermal stability and mechanical properties of n-type Mg3Sb1.5Bi0.5 through multi-dopants at interstitial site, Mater. Today Phys., 27 (2022) 100835.    [Full text]
  26. S Li, Z Zeng, Y Pu, and Y Chen, Pressure effects on the anomalous thermal transport and anharmonic lattice dynamics of CsX (X = Cl, Br, I), Phys. Chem. Chem. Phys., 24 (2022) 29961.    [Full text]
  27. Q Deng, Y Zhong, C Zhao, F Zhang, C Xia, Y Chen, and R Ang, Raising the solubility of Gd yields superior thermoelectric performance in n-type PbSe, J. Mater. Chem. A, 10 (2022) 20386.    [Full text]
  28. S Lyu and Y Chen, Point defect properties of the VCrMnFe0.33 multi-principal alloy from first-principles calculations, Mater. Today Commun., 33 (2022) 104485.    [Full text]
  29. K Liu, C Chen, X Li, J Jia, C Xia, J Mao, Q Huang, J Sui, F Cao, X Liu, Y Chen, and Q Zhang, Tuning the carrier scattering mechanism by rare-earth element doping for high average zT in Mg3Sb2-based compounds, ACS Appl. Mater. Interfaces, 14 (2022) 7022.    [Full text]
  30. S Duan, W Xue, H Yao, X Wang, C Wang, S Li, Z Zhang, L Yin, X Bao, L Huang, X Wang, C Chen, J Sui, Y Chen, J Mao, F Cao, Y Wang, and Q Zhang, Achieving high thermoelectric performance by NaSbTe2 alloying in GeTe for simultaneous suppression of Ge vacancies and band tailoring, Adv. Energy Mater., 12 (2022) 2103385.    [Full text]
  31. J Tang, C Qin, H Yu, Z Zeng, L Cheng, B Ge, Y Chen, W Li, and Y Pei, Ultralow lattice thermal conductivity enables high thermoelectric performance in BaAg2Te2 alloys, Mater. Today Phys., 22 (2022) 100591.    [Full text]
  32. HT Liu, Q Sun, Y Zhong, CL Xia, Y Chen, ZG Chen, and R Ang, Achieving high-performance n-type PbTe via synergistically optimizing effective mass and carrier concentration and suppressing lattice thermal conductivity, Chem. Eng. J., 428 (2022) 132601.    [Full text]
  33. HT Liu, Q Sun, Y Zhong, CL Xia, Y Chen, XL Shi, ZG Chen, and R Ang, Enhanced thermoelectric performance of n-type Nb-doped PbTe by compensating resonant level and inducing atomic disorder, Mater. Today Phys., 24 (2022) 100677.    [Full text]
  34. J Jia, Y Zhou, X Chen, W Xue, H Yu, J Li, S Zhi, C Chen, J Wang, S Hou, X Liu, Y Wang, F Cao, Y Chen, J Mao, and Q Zhang, Revealing the defect-dominated electron scattering in Mg3Sb2-based thermoelectric materials, Research, (2022) 9875329.    [Full text]
  35. Z Fan, Y Wang, P Ying, K Song, J Wang, Y Wang, Z Zeng, K Xu, E Lindgren, JM Rahm, AJ Gabourie, J Liu, H Dong, J Wu, Y Chen, Z Zhong, J Sun, P Erhart, Y Su, and T Ala-Nissila, GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations, J. Chem. Phys., 157 (2022) 114801.    [Full text]
  36. Y Zhang, HJ Cho, F Jiang, C Xia, Y Chen, W Liu, and H Ohta, Modulation of electrical and thermal transports through lattice distortion in BaTi1–xNbxO3 solid solutions, Nanotechnology, 33 (2022) 405702.    [Full text]
  37. F Jiang, T Feng, Y Zhu, C Xia, C Liu, Y Chen, and WS Liu, Structure, magnetic and thermoelectric properties of high entropy selenides Bi0.6Sb0.6In0.4Cr0.4Se3, Mater. Lab, 1 (2022) 220045.    [Full text]
  38. Z Zeng, C Zhang, H Yu, W Li, Y Pei, and Y Chen, Ultralow and glass-like lattice thermal conductivity in crystalline BaAg2Te2: strong fourth-order anharmonicity and crucial diffusive thermal transport, Mater. Today Phys., 21 (2021) 100487.    [Full text]
  39. C Wang, J Wu, Z Zeng, J Embs, Y Pei, J Ma, and Y Chen, Soft-mode dynamics in the ferroelectric phase transition of GeTe, npj Comput. Mater., 7 (2021) 118.    [Full text]
  40. C Chen, Z Feng, H Yao, F Cao, BH Lei, Y Wang, Y Chen, D Singh, and Q Zhang, Intrinsic nanostructure induced ultralow thermal conductivity yields enhanced thermoelectric performance in Zintl phase Eu2ZnSb2, Nat. Commun., 12 (2021) 5718.    [Full text]
  41. Z Zeng, C Zhang, Y Xia, Z Fan, C Wolverton, and Y Chen, Nonperturbative phonon scatterings and the two-channel thermal transport in Tl3VSe4, Phys. Rev. B, 103 (2021) 224307.    [Full text]
  42. Z Chen, X Zhang, J Ren, Z Zeng, Y Chen, J He, L Chen, and Y Pei, Leveraging bipolar effect to enhance transverse thermoelectricity in semimetal Mg2Pb for cryogenic heat pumping, Nat. Commun., 12 (2021) 3837.    [Full text]
  43. Q Wang, Z Zeng, and Y Chen, Revisiting phonon transport in perovskite SrTiO3: Anharmonic phonon renormalization and four-phonon scattering, Phys. Rev. B, 104 (2021) 235205.    [Full text]
  44. N Ouyang, C Wang, Z Zeng, and Y Chen, Anharmonic lattice dynamics of SnS across phase transition: a study using high-dimensional neural network potential, Appl. Phys. Lett., 119 (2021) 061902.    [Full text]
  45. W Pan, Y Zhao, J Mao, Y Wang, X Zhao, KW Leong, S Luo, X Liu, H Wang, J Xuan, S Yang, Y Chen, DYC Leung, High-energy SWCNT cathode for aqueous Al-ion battery boosted by multi-ion intercalation chemistry, Adv. Energy Mater., 11 (2021) 2101514.    [Full text]
  46. J Mao, Y Wang, K Li, and Y Chen, Pressure enriched chemistry of Pt: prediction and synthesis of dense sodium platinides, J. Phys. Chem. C, 125 (2021) 11791.    [Full text]
  47. C Xia, J Cui, and Y Chen, Optimization of the intrinsic electrical and thermal transport properties of Sb2Si2Te6 via tensile strain: a first-principles study, ACS Appl. Energy Mater., 4 (2021) 12285.    [Full text]
  48. W Pan, J Mao, Y Wang, X Zhao, KW Leong, S Luo, Y Chen, and DYC Leung, High-performance MnO2/Al battery with in situ electrochemically reformed AlxMnO2 nanosphere cathode, Small Methods, 5 (2021) 2100491.    [Full text]
  49. Q Wang, R Guo, B Huang, and Y Chen, Unusual width dependence of lattice thermal conductivity in ultranarrow armchair graphene nanoribbons with unpassivated edges, J. Phys. Chem. C, 125 (2021) 6034.    [Full text]
  50. Z Fan, Z Zeng, C Zhang, Y Wang, K Song, H Dong, Y Chen, and T Ala-Nissila, Neuroevolution machine learning potentials: combining high accuracy and low cost in atomistic simulations and application to heat transport, Phys. Rev. B, 104 (2021) 104309.    [Full text]
  51. C Zhang, Z Zeng, Q Sun, and Y Chen, Stronger three-phonon interactions revealed by molecular dynamics in materials with restricted phase space, J. Appl. Phys., 130 (2021) 205101.    [Full text]
  52. F Jiang, C Xia, Y Zhu, Z Han, C Liu, J Xia, Y Chen, and W Liu, Thermoelectric properties of p-type polycrystalline Bi0.8Sb0.8In0.4Se3, Appl. Phys. Lett., 118 (2021) 193903.    [Full text]
  53. N Gao, X Liang, J Zhao, and Y Chen, A first-principles study of the atomic structures and catalytic properties of monolayer TaS2 with intrinsic defects, J. Phys. Chem. C, 125 (2021) 10362.    [Full text]
  54. Z Chen, Q Sun, F Zhang, J Mao, Y Chen, M Li, ZG Chen, and R Ang, Mechanical alloying boosted SnTe thermoelectrics, Mater. Today Phys., 17 (2021) 100340.    [Full text]
  55. H Yu and Y Chen, Pressure-induced electrides and metallic phases in the Y-Cl system, J. Phys. Condens. Matter., 33 (2021) 215401.    [Full text]
  56. XL He, SN Pan, Y Chen, XJ Weng, Z Wang, D Yu, X Dong, J Sun, Y Tian, and XF Zhou, Negative linear compressibility and unusual dynamic behavior of NaB3, Phys. Rev. Materials, 5 (2021) 035002.    [Full text]
  57. Y Huang, C Chen, W Zhang, X Li, W Xue, X Wang, Y Liu, H Yao, Z Zhang, Y Chen, F Cao, X Liu, Y Wang, and Q Zhang, Point defect approach to enhance the thermoelectric performance of Zintl-phase BaAgSb, Sci. China Mater., 64 (2021) 2541.    [Full text]
  58. H Yu, W Li, Y Pei, and Y Chen, Pressure and doping effects on the structural stability of thermoelectric BaAg2Te2, J. Phys. Condens. Matter., 34 (2021) 065401.    [Full text]
  59. J Cui, S Li, C Xia, Y Chen, and J He, Pressure effects on the electrical transport and anharmonic lattice dynamics of r-GeTe: a first-principles study, J. Materiomics, 7 (2021) 1190.    [Full text]
  60. C Xia, Y Chen, and H Chen, Pressure-induced metal-insulator transition in oxygen-deficient LiNbO3-type ferroelectrics, J. Phys. Condens. Matter., 34 (2021) 025501.    [Full text]
  61. M Wang, HL Yu, Y Chen, and MX Huang, Machine learning assisted screening of non-rare-earth elements for Mg alloys with low stacking fault energy, Comput. Mater. Sci., 196 (2021) 110544.    [Full text]
  62. J Chen, Z Wang, J Mao, C Liu, Y Chen, Z Lu, and SP Feng, Bimetallic Ag-Cu nanosheets assembled flower-like structure for oxygen reduction reaction, J. Alloys Compd., 856 (2021) 157379.    [Full text]
  63. C Wang, Y Wu, Y Pei, and Y Chen, Dynamic disorder phonon scattering mediated by Cu atomic hopping and diffusion in Cu3SbSe3, npj Comput. Mater., 6 (2020) 155.    [Full text]
  64. C Wang and Y Chen, Highly selective phonon diffusive scattering in superionic layered AgCrSe2, npj Comput. Mater., 6 (2020) 26.    [Full text]
  65. S Zhang, T Zhang, H Deng, Y Ding, Y Chen, and H Weng, Crystal and electronic structure of GaTa4Se8 from first-principles calculations, Phys. Rev. B, 102, (2020) 214114.    [Full text]
  66. J Mao and Y Chen, Black arsenene as a promising anisotropic sensor with high sensitivity and selectivity: insights from a first-principles investigation, J. Mater. Chem. C, 8 (2020) 4073.    [Full text]
  67. Y Wu, P Nan, Z Chen, Z Zeng, R Liu, H Dong, L Xie, Y Xiao, Z Chen, H Gu, W Li, Y Chen, B Ge, and Y Pei, Thermoelectric enhancements in PbTe alloys due to dislocation-induced strains and converged bands, Adv. Sci., 7 (2020) 1902628.    [Full text]
  68. Z Chen, J Tang, X Guo, F Zhang, M Tang, F Xiong, Y Chen, and R Ang, Improving near-room-temperature thermoelectrics in SnTe-MnTe alloys, Appl. Phys. Lett., 116 (2020) 193902.    [Full text]
  69. F Xiong, HB Tan, C Xia, and Y Chen, Strain and doping in two-dimensional SnTe nanosheets: implications for thermoelectric conversion, ACS Appl. Nano Mater., 3 (2020) 114.    [Full text]
  70. Z Chen, J Shang, and Y Chen, Shear deformation behavior of the austenitic Σ3{112} twin boundary in NiTi shape memory alloy: an atomistic study, Appl. Surf. Sci., 509 (2020) 145318.    [Full text]
  71. Z Bu, Z Chen, X Zhang, S Lin, J Mao, W Li, Y Chen, and Y Pei, Near-room-temperature rhombohedral Ge1-xPbxTe thermoelectrics, Mater. Today Phys., 15 (2020) 100260.    [Full text]
  72. J Mao and Y Chen, Strain-engineered black arsenene as a promising gas sensor for detecting SO2 among SF6 decompositions, Nanotechnology, 32 (2020) 065501.    [Full text]
  73. F Xiong and Y Chen, A first-principles study of Janus monolayer TiSSe and VSSe as anode materials in alkali metal ion batteries, Nanotechnology, 32 (2020) 025702.    [Full text]
  74. J Chen, Z Wang, H Lee, J Mao, CA Grimes, C Liu, M Zhang, Z Lu, Y Chen, and SP Feng, Efficient electroreduction of CO2 to CO by Ag decorated S-doped g-C3N4/CNT nanocomposites at industrial-scale current density, Mater. Today Phys., 12 (2020) 100176.    [Full text]
  75. S Shao, W Zhu, J Lv, Y Wang, Y Chen, and Y Ma, The exotically stoichiometric compounds in Al-S system under high pressure, npj Comput. Mater., 6 (2020) 11.    [Full text]
  76. C Xia, J Cui, and Y Chen, Modulation of band alignment and electron-phonon scattering in Mg3Sb2 via pressure, ACS Appl. Electron. Mater., 2 (2020) 2745.    [Full text]
  77. Z Zeng, S Li, T Tadano, and Y Chen, Anharmonic lattice dynamics and thermal transport of monolayer InSe under equibiaxial tensile strains, J. Phys. Condens. Matter., 32 (2020) 475702.    [Full text]
  78. J Tang, Z Yao, Y Wu, S Lin, F Xiong, W Li, Y Chen, T Zhu, and Y Pei, Atomic disordering advances thermoelectric group IV telluride alloys with a multi-band transport, Mater. Today Phys., 15 (2020) 100247.    [Full text]
  79. JH Liao, YC Zhao, YJ Zhao, XB Yang, and Y Chen, Doping induced charge density wave in monolayer TiS2 and phonon-mediated superconductivity, J. Appl. Phys., 127 (2020) 044301.    [Full text]
  80. Y Wu, P Nan, Z Chen, Z Zeng, S Lin, X Zhang, H Dong, Z Chen, H Gu, W Li, Y Chen, B Ge, and Y Pei, Manipulation of band degeneracy and lattice strain for extraordinary PbTe thermoelectrics, Research, (2020) 8151059.    [Full text]
  81. C Xia, J Cui, and Y Chen, Effect of group-3 elements doping on promotion of in-plane Seebeck coefficient of n-type Mg3Sb2, J. Materiomics, 6 (2020) 274.    [Full text]
  82. D Han, H Sun, W Ding, Y Chen, X Wang, and L Cheng, Effect of biaxial strain on thermal transport in WS2 monolayer from first principles calculations, Physica E Low Dimens. Syst. Nanostruct., 124 (2020) 114312.    [Full text]
  83. H Yu, X Lin, K Li, and Y Chen, Unveiling a novel cation-rich compound in high-pressure Pb-Te binary system, ACS Cent. Sci., 5 (2019) 683.    [Full text]
  84. S Li, J Ma, Y Pei, and Y Chen, Anharmonic lattice dynamics of Te and its counter-intuitive strain dependent lattice thermal conductivity, J. Mater. Chem. C, 7 (2019) 5970.    [Full text]
  85. Y Wu, Z Chen, P Nan, F Xiong, S Lin, X Zhang, Y Chen, L Chen, B Ge, and Y Pei, Lattice strain advances thermoelectrics, Joule, 3 (2019) 1276.    [Full text]
  86. J Cui, J He, and Y Chen, Delocalized carriers and the electrical transport properties of n-type GeSe crystals, ACS Appl. Energy Mater., 2 (2019) 3703.    [Full text]
  87. C Xia, Y Chen, and H Chen, Coexistence of polar displacements and conduction in doped ferroelectrics: An ab initio comparative study, Phys. Rev. Materials, 3 (2019) 054405.    [Full text]
  88. H Yu and Y Chen, Pressure-induced Ge2Se3 and Ge3Se4 crystals with low superconducting transition temperatures, Phys. Chem. Chem. Phys., 21 (2019) 15417.    [Full text]
  89. M Ullah, R Ali, G Murtaza, and Y Chen, First principles investigation of Be3X2 (X=N, P, As) and their alloys for solar cell applications, J. Alloys Compd., 795 (2019) 385.    [Full text]
  90. L Fu, J Cui, Y Yu, Y Huang, Y Wang, Y Chen, and J He, Achieving a fine balance between strong mechanical and high thermoelectric properties of n-type PbTe-3%Sb materials by alloying PbS, J. Mater. Chem. A, 7 (2019) 6304.    [Full text]
  91. X Zhang, Y Chen, and Z Yang, Au monolayer on WC(0001) with enhanced activity towards NO oxidation: a theoretical study, Appl. Surf. Sci., 481 (2019) 369.    [Full text]
  92. J Mao and Y Chen, Band engineering and hybridization of competing arsenene allotropes: a computational study, Phys. Chem. Chem. Phys., 21 (2019) 24499.    [Full text]
  93. Z Bu, W Li, J Li, X Zhang, J Mao, Y Chen, and Y Pei, Dilute Cu2Te-alloying enables extraordinary performance of r-GeTe thermoelectrics, Mater. Today Phys., 9 (2019) 100096.    [Full text]
  94. Z Chen, X Guo, J Tang, F Xiong, W Li, Y Chen, and R Ang, Extraordinary role of Bi for improving thermoelectrics in low solubility SnTe-CdTe alloys, ACS Appl. Mater. Interfaces, 11 (2019) 26093.    [Full text]
  95. J Tang, Z Yao, Z Chen, S Lin, X Zhang, F Xiong, W Li, Y Chen, and Y Pei, Maximization of transporting bands for high-performance SnTe alloy thermoelectrics, Mater. Today Phys., 9 (2019) 100091.    [Full text]
  96. KS Bayikadi, R Sankar, CT Wu, C Xia, Y Chen, LC Chen, KH Chen, and FC Chou, Enhanced thermoelectric performance of GeTe through in situ micro domain and Ge vacancy control, J. Mater. Chem. A, 7 (2019) 15181.    [Full text]
  97. J Cui, M Wang, X Xu, Y Chen, and J He, Understanding the effects of iodine doping on the thermoelectric performance of n-type PbTe ingot materials, J. Appl. Phys., 126 (2019) 025108.    [Full text]
  98. D Han, X Wang, W Ding, Y Chen, J Zhang, G Xin, and L Cheng, Phonon thermal conduction in a graphene-C3N heterobilayer using molecular dynamics simulations, Nanotechnology, 30 (2019) 075403.    [Full text]
  99. B Li, H Wang, Y Kawakita, Q Zhang, M Feygenson, HL Yu, D Wu, K Ohara, T Kikuchi, K Shibata, T Yamada, XK Ning, Y Chen, JQ He, D Vaknin, RQ Wu, K Nakajima, and MG Kanatzidis, Liquid-like thermal conduction in intercalated layered crystalline solids, Nat. Mater., 17 (2018) 226.    [Full text]
  100. H Yu, D Gao, X Wang, X Du, X Lin, W Guo, R Zou, C Jin, K Li, and Y Chen, Unraveling a novel ferroelectric GeSe phase and its transformation into a topological crystalline insulator under high pressure, NPG Asia Mater., 10 (2018) 882.    [Full text]
  101. C Wang, Y Liu, SF Liu, B Li, and Y Chen, Giant phonon tuning effect via pressure-manipulated polar rotation in perovskite MAPbI3, J. Phys. Chem. Lett., 9 (2018) 3029.    [Full text]
  102. C Chang, M Wu, D He, Y Pei, CF Wu, X Wu, H Yu, F Zhu, K Wang, Y Chen, L Huang, JF Li, J He, and LD Zhao, 3D charge and 2D phonon transports leading to high out-of-plane ZT in n-type SnSe crystals, Science, 360 (2018) 778.    [Full text]
  103. S Li, Y Wang, H Wang, and Y Chen, Mechanical failure of graphene and the anharmonic phonon coupling mechanisms, Carbon, 126 (2018) 404.    [Full text]
  104. J Cui, C Chen, W He, J Avila, LD Zhao, MC Asensio, J He, and Y Chen, Large enhancement of electrical transport properties of SnS in the out-of-plane direction by n-type doping: a combined ARPES and DFT study, J. Mater. Chem. A, 6 (2018) 24588.    [Full text]
  105. H Yu, AR Shaikh, F Xiong, and Y Chen, Enhanced out-of-plane electrical transport in n-type SnSe thermoelectrics induced by resonant states and charge delocalization, ACS Appl. Mater. Interfaces, 10 (2018) 9889.    [Full text]
  106. X Zhang, J Li, X Wang, Z Chen, J Mao, Y Chen, and Y Pei, Vacancy manipulation for thermoelectric enhancements in GeTe alloys, J. Am. Chem. Soc., 140 (2018) 15883.    [Full text]
  107. YH Kye, CJ Yu, UG Jong, Y Chen, and A Walsh, Critical role of water in defect aggregation and chemical degradation of perovskite solar cells, J. Phys. Chem. Lett., 9 (2018) 2196.    [Full text]
  108. J Mao and Y Chen, Ground-state crystal structures of superconducting Nb3Al and the phase transformation under high pressures, J. Appl. Phys., 124 (2018) 173902.    [Full text]
  109. J Li, X Zhang, X Wang, Z Bu, L Zheng, B Zhou, F Xiong, Y Chen, and Y Pei, High-performance GeTe thermoelectrics in both rhombohedral and cubic phases, J. Am. Chem. Soc., 140 (2018) 16190.    [Full text]
  110. J Tang, B Gao, S Lin, J Li, Z Chen, F Xiong, W Li, Y Chen, and Y Pei, Manipulation of band structure and interstitial defects for improving thermoelectric SnTe, Adv. Funct. Mater., 28 (2018) 1803586.    [Full text]
  111. Y Xiao, H Wu, J Cui, D Wang, L Fu, Y Zhang, Y Chen, J He, SJ Pennycook, LD Zhao, Realizing high performance n-type PbTe by synergistically optimizing effective mass and carrier mobility and suppressing bipolar thermal conductivity, Energy Environ. Sci., 11 (2018) 2486.    [Full text]
  112. J Tang, B Gao, S Lin, X Wang, X Zhang, F Xiong, W Li, Y Chen, and Y Pei, Manipulation of solubility and interstitial defects for improving thermoelectric SnTe alloys, ACS Energy Lett., 3 (2018) 1969.    [Full text]
  113. H Yu and Y Chen, Unexpected high-pressure phase of GeTe with an origin of low ionicity and electron delocalization, J. Phys. Chem. C, 122 (2018) 15673.    [Full text]
  114. S Li, C Wang, and Y Chen, Anharmonic lattice dynamics of bcc sodium under high pressures, Phys. Chem. Chem. Phys., 20 (2018) 14647.    [Full text]
  115. J Li, X Zhang, Z Chen, S Lin, W Li, J Shen, IT Witting, A Faghaninia, Y Chen, A Jain, L Chen, GJ Snyder, and Y Pei, Low-symmetry rhombohedral GeTe thermoelectrics, Joule, 2 (2018) 976.    [Full text]
  116. Z Xiong, X Wang, KHK Lee, X Zhan, Y Chen, and J Tang, Thermal transport in supported graphene nanomesh, ACS Appl. Mater. Interfaces, 10 (2018) 9211.    [Full text]
  117. YX Feng, JX Shang, SJ Qin, GH Lu, and Y Chen, Twin and dislocation mechanisms in tensile W single crystal with temperature change: a molecular dynamics study, Phys. Chem. Chem. Phys., 20 (2018) 17727.    [Full text]
  118. F Xiong, X Zhang, Z Lin, and Y Chen, Ferroelectric engineering of two-dimensional group-IV monochalcogenides: the effects of alloying and strain, J. Materiomics, 4 (2018) 139.    [Full text]
  119. M Xu, Y Chen, F Xiong, J Wang, Y Liu, J Lv, Y Li, Y Wang, Z Chen, and Y Ma, Hidden symmetry-broken phase of MoS2 revealed as a superior photovoltaic material, J. Mater. Chem. A, 6 (2018) 16087.    [Full text]
  120. SJ Qin, JX Shang, FH Wang, and Y Chen, Symmetrical tilt grain boundary engineering of NiTi shape memory alloy: an atomistic insight, Mater. Design, 137 (2018) 361.    [Full text]
  121. ZB Chen, SJ Qin, JX Shang, FH Wang, and Y Chen, Size effects of NiTi nanoparticle on thermally induced martensitic phase transformation, Intermetallics, 94 (2018) 47.    [Full text]
  122. X Wang, J Li, C Wang, B Zhou, L Zheng, B Gao, Y Chen, and Y Pei, Orbital alignment for high performance thermoelectric YbCd2Sb2 alloys, Chem. Mater., 30 (2018) 5339.    [Full text]
  123. J Li, W Li, Z Bu, X Wang, B Gao, F Xiong, Y Chen, and Y Pei, Thermoelectric transport properties of CdxBiyGe1-x-yTe alloys, ACS Appl. Mater. Interfaces, 10 (2018) 39904.    [Full text]
  124. R Ding, JX Shang, FH Wang, and Y Chen, Electrochemical Pourbaix diagrams of Ni-Ti alloys from first-principles calculations and experimental aqueous states, Comput. Mater. Sci., 143 (2018) 431.    [Full text]
  125. X Chen, H Wu, J Cui, Y Xiao, Y Zhang, J He, Y Chen, J Cao, W Cai, SJ Pennycook, Z Liu, LD Zhao, J Sui, Extraordinary thermoelectric performance in n-type manganese doped Mg3Sb2 Zintl: High band degeneracy, tuned carrier scattering mechanism and hierarchical microstructure, Nano Energy, 52 (2018) 246.    [Full text]
  126. Y Xu, W Li, C Wang, Z Chen, Y Wu, X Zhang, J Li, S Lin, Y Chen, and Y Pei, MnTe2 as a novel promising thermoelectric material, J. Materiomics, 4 (2018) 215.    [Full text]
  127. X Zhang, Y Chen, and Z Yang, First principles study of the gas sensing 2D GeTe: atomic, electronic and transport properties, J. Phys. D: Appl. Phys., 51 (2018) 345304.    [Full text]
  128. H Yu, W Lao, L Wang, K Li, and Y Chen, Pressure-stabilized tin selenide phase with an unexpected stoichiometry and a predicted superconducting state at low temperatures, Phys. Rev. Lett., 118 (2017) 137002.    [Full text]
  129. Z Chen, Z Jian, W Li, Y Chang, B Ge, R Hanus, J Yang, Y Chen, M Huang, GJ Snyder, and Y Pei, Lattice dislocations enhancing thermoelectric PbTe in addition to band convergence, Adv. Mater., 29 (2017) 1606768.    [Full text]
  130. J Shen, H Yu, Y Pei, and Y Chen, Resonant doping in BiCuSeO thermoelectrics from first principles, J. Mater. Chem. A, 5 (2017) 931.    [Full text]
  131. S Li and Y Chen, Abnormal negative thermal expansion of sodium: a first-principles discovery at high pressures, Phys. Rev. B, 96 (2017) 134104.    [Full text]
  132. J Shen and Y Chen, Silicon as an unexpected n-type dopant in BiCuSeO thermoelectrics, ACS Appl. Mater. Interfaces, 9 (2017) 27372.    [Full text]
  133. S Lin, W Li, S Li, X Zhang, Z Chen, Y Xu, Y Chen, and Y Pei, High thermoelectric performance of Ag9GaSe6 enabled by low cutoff frequency of acoustic phonons, Joule, 1 (2017) 816.    [Full text]
  134. J Li, Z Chen, X Zhang, H Yu, Z Wu, H Xie, Y Chen, and Y Pei, Simultaneous optimization of carrier concentration and alloy scattering for ultrahigh performance GeTe thermoelectrics, Adv. Sci., 4 (2017) 1700341.    [Full text]
  135. X Wang, W Li, C Wang, J Lin, X Zhang, B Zhou, Y Chen, and Y Pei, Single parabolic band transport in p-type EuZn2Sb2 thermoelectrics, J. Mater. Chem. A, 5 (2017) 24185.    [Full text]
  136. X Wang, J Zhang, Y Chen, and PKL Chan, Molecular dynamics study of thermal transport in dinaphtho[2,3-b:2’,3’-f]thieno[3,2-b]thiophene (DNTT) organic semiconductor, Nanoscale, 9 (2017) 2262.    [Full text]
  137. Y Xu, W Li, C Wang, J Li, Z Chen, S Lin, Y Chen, and Y Pei, Performance optimization and single parabolic band behavior of thermoelectric MnTe, J. Mater. Chem. A, 5 (2017) 19143.    [Full text]
  138. J Shen, X Zhang, Z Chen, S Lin, J Lin, W Li, S Li, Y Chen, and Y Pei, Substitutional defects enhancing thermoelectric CuGaTe2, J. Mater. Chem. A, 5 (2017) 5314.    [Full text]
  139. S Li and Y Chen, Thermal transport and anharmonic phonons in strained monolayer hexagonal boron nitride, Sci. Rep., 7 (2017) 43956.    [Full text]
  140. Y Wang, S Wang, Y Zhang, J Lv, Y Chen, W Zheng, and Y Ma, Ground-state crystal structure of strontium peroxide predicted from first principles, Inorg. Chem., 56 (2017) 7545.    [Full text]
  141. SJ Qin, JX Shang, FH Wang, and Y Chen, The role of strain glass state in the shape memory alloy Ni50+xTi50-x: insight from an atomistic study, Mater. Design, 120 (2017) 238.    [Full text]
  142. X Wang, J Zhang, Y Chen, and PKL Chan, Investigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations, Phys. Chem. Chem. Phys., 19 (2017) 15933.    [Full text]
  143. D Ma, W Ju, Y Tang, and Y Chen, First-principles study of the small molecule adsorption on the InSe monolayer, Appl. Surf. Sci., 426 (2017) 244.    [Full text]
  144. X Zhang, Z Yang, and Y Chen, Novel two-dimensional ferroelectric PbTe under tension: A first-principles prediction, J. Appl. Phys., 122 (2017) 064101.    [Full text]
  145. GF Ma, SJ Qin, JX Shang, FH Wang, and Y Chen, Atomistic study on the phase transformation in NiTi under thermal cycling, J. Alloys Compd., 705 (2017) 218.    [Full text]
  146. X Zhang, Y Chen, Z Yang, and Z Lu, Accelerating oxygen reduction on Pt monolayer via substrate compression, J. Phys. D: Appl. Phys., 50 (2017) 435501.    [Full text]
  147. I Williamson, S Li, AC Hernandez, M Lawson, Y Chen, and L Li, Structural, electrical, phonon, and optical properties of Ti- and V-doped two-dimensional MoS2, Chem. Phys. Lett., 674 (2017) 157.    [Full text]
  148. Y Pei, G Tan, D Feng, L Zheng, Q Tan, X Xie, S Gong, Y Chen, JF Li, J He, MG Kanatzidis, and LD Zhao, Integrating band structure engineering with all-scale hierarchical structuring for high thermoelectric performance in PbTe system, Adv. Energy Mater., 7 (2016) 1601450.    [Full text]
  149. Y Pei, L Zheng, W Li, S Lin, Z Chen, Y Wang, X Xu, H Yu, Y Chen, and B Ge, Interstitial point defect scattering contributing to high thermoelectric performance in SnTe, Adv. Electron. Mater., 2 (2016) 1600019.    [Full text]
  150. H Yu, S Dai, and Y Chen, Enhanced power factor via the control of structural phase transition in SnSe, Sci. Rep., 6 (2016) 26193.    [Full text]
  151. X Dong, H Yu, W Li, Y Pei, and Y Chen, First-principles study on band structures and electrical transports of doped-SnTe, J. Materiomics, 2 (2016) 158.    [Full text]
  152. Y Li, Y Chen, JR Liu, QM Hu, and R Yang, Cooperative effect of silicon and other alloying elements on creep resistance of titanium alloys: insight from first-principles calculations, Sci. Rep., 6 (2016) 30611.    [Full text]
  153. X Wang, JX Shang, FH Wang, and Y Chen, Origin of the strain glass transition in Ti50Ni(50-x)Dx alloys, J. Alloys Compd., 678 (2016) 325.    [Full text]
  154. H Wu, C Chang, D Feng, Y Xiao, X Zhang, Y Pei, L Zheng, D Wu, S Gong, Y Chen, J He, MG Kanatzidis, and LD Zhao, Synergistically optimized electrical and thermal transport properties in SnTe via alloying high-solubility MnTe, Energy Environ. Sci., 8 (2015) 3298.    [Full text]
  155. W Li, Z Chen, S Lin, Y Chang, B Ge, Y Chen, and Y Pei, Band and scattering tuning for high performance thermoelectric Sn1-xMnxTe alloys, J. Materiomics, 1 (2015) 307.    [Full text]
  156. Y Chen, XY Ai, and CA Marianetti, First-principles approach to nonlinear lattice dynamics: anomalous modes in PbTe, Phys. Rev. Lett., 113 (2014) 105501.    [Full text]
  157. BW Huang, JX Shang, ZH Liu, and Y Chen, Atomic simulation of bcc niobium ∑5<001>{310} grain boundary under shear deformation, Acta Mater., 77 (2014) 258.    [Full text]
  158. XY Ai, Y Chen, and CA Marianetti, Slave mode expansion for obtaining ab-initio interatomic potentials, Phys. Rev. B, 90 (2014) 014308.    [Full text]
  159. H Xiang, J Wang, Y Chen, J Wang, and Y Zhou, Prediction of superconductivity of Ta2AlC: in situ Raman spectrometry and density functional investigations, J. Raman Spectrosc., 45 (2014) 202.    [Full text]
  160. L Wang, JX Shang, FH Wang, Y Chen, and Y Zhang, Oxygen adsorption on γ-TiAl surfaces and the related surface phase diagrams: a density-functional theory study, Acta Mater., 61 (2013) 1726.    [Full text]
  161. Y Chen, QM Hu, and R Yang, Predicted suppression of the superconducting transition of new high-pressure yttrium phases with increasing pressure from first-principles calculations, Phys. Rev. Lett., 109 (2012) 157004.    [Full text]
  162. Y Chen, QM Hu, and R Yang, P6222 phase of yttrium above 206 GPa from first principles, Phys. Rev. B, 84 (2011) 132101.    [Full text]
  163. Y Chen, QM Hu, and R Yang, Energetic effects of dopants on the eutectoid decomposition of Nb-Si in situ composites, Phil. Mag. Lett., 91 (2011) 640.    [Full text]
  164. Y Chen, AN Kolmogorov, DG Pettifor, JX Shang, and Y Zhang, Theoretical analysis of structural stability of TM5Si3 transition metal silicides, Phys. Rev. B, 82 (2010) 184104.    [Full text]
  165. Y Chen, T Hammerschmidt, DG Pettifor, JX Shang, and Y Zhang, Influence of vibrational entropy on structural stability of Nb-Si and Mo-Si systems at elevated temperatures, Acta Mater., 57 (2009) 2657.    [Full text]
  166. QY Hou, Y Zhang, Y Chen, JX Shang, and JH Gu, Effects of the concentration of oxygen vacancy of anatase on electric conducting performance studied by first principles calculations, Acta Phys. Sin., 57 (2008) 438.    [Full text]
  167. Y Chen, JX Shang, and Y Zhang, Bonding characteristics and site occupancies of alloying elements in different Nb5Si3 phases from first principles, Phys. Rev. B, 76 (2007) 184204.    [Full text]
  168. Y Chen, JX Shang, and Y Zhang, The establishment of the statistical-thermodynamic model of D8l-structure and its application to α-Nb5Si3, Intermetallics, 15 (2007) 1558.    [Full text]
  169. Y Chen, JX Shang, and Y Zhang, Effects of alloying element Ti on α-Nb5Si3 and Nb3Al from first-principles, J. Phys. Condens. Matter., 19 (2007) 016215.    [Full text]




Keynote / Invited Presentations


  1. Doping effects on the electronic structures and transport properties of GeS-type IV-VI crystals, The Minerals, Metals and Materials Society (TMS) Annual Meeting, San Antonio, USA, 2019.
  2. Molecular dynamics simulations of strong phonon scattering in materials related to energy conversion, XXVIII International Materials Research Congress (IMRC) by the Materials Research Society (MRS) and the Sociedad Mexicana de Materiales (SMM), Cancun, Mexico, 2019.
  3. A computational study of lattice dynamics of energy materials, 10th International Conference on Materials for Advanced Technologies (ICMAT), Singapore, 2019.
  4. Molecular dynamics study of phonon scattering in partially disorder systems, International Focus Workshop Computational Approaches to Magnetic Systems, Daejeon, South Korea, 2019.
  5. Pressure stabilized IV-VI compounds and their crystal structures, XXXI IUPAP Conference on Computational Physics (CCP), Hong Kong SAR, 2019.
  6. Electronic structure engineering of IV-VI group semiconductors, The 11th International Conference on High-Performance Ceramics (CICC11), Kunming, China, 2019.
  7. Strain engineering of selective phonon scattering and thermal transport, The 10th International Conference of The Asian Consortium on Computational Materials Science (ACCMS10), Hong Kong SAR, 2019.
  8. Topological states and phonon couplings in electronic materials under large strains, Conference on Electronic and Advanced Materials (EAM) by The American Ceramic Society, Orlando, USA, 2018.
  9. Strain tuning effects on phonon coupling in energy-related materials, Karlsruhe Institute of Technology, Karlsruhe, Germany, 2018.
  10. Novel high-pressure IV-VI compounds from a combined theoretical and experimental study, International Symposium of New Materials at Extreme Conditions, Tianjin, China, 2018.
  11. First-principles calculations of phonon-phonon coupling in anharmonic materials, J-PARC Center, Japan Atomic Energy Agency, Tokai, Japan, 2018.
  12. Engineering phonon scattering in perovskite MAPbI3 via hydrostatic pressure, 13th International Conference on Quasielastic Neutron Scattering (QENS) and 8th Workshop on Inelastic Neutron Spectrometers (WINS), Hong Kong SAR, 2018.
  13. Computational engineering of phonon lifetime and electronic structure of energy materials, 12th International Conference on Ceramic Materials and Components for Energy and Environmental Applications (CMCEE12), Singapore, 2018.
  14. Band engineering and phonon interactions in thermoelectric materials from first-principles calculations, The Minerals, Metals and Materials Society (TMS) Annual Meeting, San Diego, USA, 2017.
  15. Novel material behaviors under high pressures, 9th Joint Meeting of Chinese Physicists Worldwide (OCPA9), Beijing, China, 2017.
  16. Band structure engineering and high-performance thermoelectric materials, Synchrotron SOLEIL, Paris, France, 2017.
  17. Lattice thermal transport and phonon-phonon coupling from first principles, 10th International Conference on Computational Physics (ICCP), Macao SAR, 2017.
  18. Elucidating thermal transport behaviors from anharmonic phonon calculations, International Workshop on Computational Materials, Guangzhou, China, 2016.
  19. Computational investigations on the emergence of local dipoles near ferroelectric instability from the electronic and atomic scales, International Symposium on Multi-Scale Modeling and Simulation of Materials (ISMMSM), Beijing, China, 2015.
  20. Understanding the lattice dynamics in strongly anharmonic systems from ab-initio calculations, Thermoelectric Materials and Devices Workshop, Shenzhen, China, 2015.
  21. The anharmonic origin of the paraelectric phase transition in PbTe, International Workshop on Computational Science and Engineering (IWCSE), Hong Kong SAR, 2014.