发表论文 Publications

# these authors contributed equally; * corresponding author

All below manuscripts carry the copyright of the respective publisher and may be downloaded for personal use only. Any other use requires prior permission of the author and the respective publisher. Each paper may use the format: 

[[pdf file] pdf file] [Supporting Information] [arXiv link] [Publisher's link to the manuscript] 

 

 

 

65. Minxuan Feng, Xiaoying Wang, Zhibin Gao*, Yi Xia, Jun Sun, Xiangdong Ding, ****, (prepare to submit)

 

64. Xiaoqing Yang, Wenliang Yao, Shunbo Hu, Xuli Cheng, Zhibin Gao, Jinrong Cheng, and Wei Ren, Ultra-high Thermally Stable GaPO4: a First-principles and Quasi-harmonic Approximation Study, (prepare to submit)

 

63. Liqing Xu, Xiaoying Wang, Yang Wang, Zhibin Gao, Xiangdong Ding, and  Yu Xiao, Enhanced average power factor and ZT value in PbSe thermoelectric material with dual interstitial doping, Energy Environ. Sci., 2024, Advance Article [[pdf file] pdf file] [Publisher's link to the manuscript]

 

62. Aiqing Guo, Fengli Cao, Xiaodong Qiu, Weiwei Ju, Zhibin Gao, and Gang Liu*, Anisotropic thermal expansion of silicon monolayer in biphenylene network, RSC Adv., 2023, 13, 35137. [[pdf file] pdf file] [Publisher's link to the manuscript]

 

61. Tingxia Zhou, Xiaomei Wu, Tianqi Deng, Haoyuan Li, Zhibin Gao and  Wen Shi*,  Atomistic design of two-dimensional covalent organic frameworks with high thermoelectric performance, Journal of Materials Chemistry A 11, 15821-15832 (2023). [[pdf file] pdf file] [Supporting Information] [Publisher's link to the manuscript]

 

60. Baowen Shi, Haotian Wang, Wen Jiang, Yuan Feng, Pan Guo*, Heng Gao, Zhibin Gao*, Wei Ren*, Electric field effect of sliding graphene / hexagonal boron nitride heterobilayer, Applied Surface Science, 636, 157816 (2023). [[pdf file] pdf file] [Supporting Information] [Publisher's link to the manuscript]

 

59. Xiaoying Wang, Zhibin Gao*, Guimei Zhu*, Jie Ren, Lei Hu, Jie Ren, Jun Sun, Xiangdong Ding, Yi Xia* and Baowen Li, The role of high-order anharmonicity and off-diagonal terms in thermal conductivity: a case study of multi-phase CsPbBr3, Physical Review B, 107, 214308 (2023). [[pdf file] pdf file] [Supporting Information] [arXiv link] [Publisher's link to the manuscript]

 

58. Jinlong Hu#,Yuting Zuo#, Yuzhou Hao#, Guoyu Shu, Yang Wang, Minxuan Feng, Xuejie Li, Xiaoying Wang, Jun Sun, Xiangdong Ding, Zhibin Gao*, Guimei Zhu*, and Baowen Li, Prediction of Lattice Thermal Conductivity with Two-stage Interpretable Machine Learning, Chinese Physics B, 32 046301 (2023). [[pdf file] pdf file] [Supporting Information] [Publisher's link to the manuscript]

 

57. Baowei Cao, Huimin Zhuang, Xiaoying Wang, Minxuan Feng, Yingchun Ding*, Zhibin Gao*, Exploration of thermal conductivity and optical properties of β- and γ-nitrogene, Modern Physics Letters B 2250213 (2023). DOI: 10.1142/S021798492250213X [[pdf file] pdf file] [Publisher's link to the manuscript]

 

56. Guyang Peng, Lei Hu, Wanbo Qu, Chenglong Zhang, Shurong Li, Ziyu Liu, Juncheng Liu, Shengwu Guo, Yu Xiao, Zhibin Gao, Zhen Zhang, Yang Zhang, Haijun Wu*, Stephen J. Pennycook*, Jun Sun, Xiangdong Ding*, Interdisciplinary Materials 2, 30-52 (2023) [[pdf file] pdf file] [Publisher's link to the manuscript]

 

55. Hongyi Ouyang#, Yuanqing Gu#, Zhibin Gao*, Lei Hu, Zhen Zhang, Jie Ren, Baowen Li, Jun Sun, Yan Chen*, and Xiangdong Ding*, Kirigami-inspired Thermal Regulator, Physical Review Applied, 19, L011001 (2023).  [[pdf file] pdf file] [Supporting Information] [arXiv link] [Publisher's link to the manuscript]

 

54. Chengwei Hu, Lang Zhou, Xiaona Hu, Bing Lv*, and Zhibin Gao*, Mechanism of the low thermal conductivity in novel two-dimensional NaCuSe, Applied Surface Science, 613, 156064 (2023).  [[pdf file] pdf file] [Supporting Information] [Publisher's link to the manuscript]

 

53. Feiyu Qin, Xiaoying Wang, Lei Hu*, Andrey A. Yakovenko, Ning Jia, Zhibin Gao*,  Umut Adyemir, Jun Chen*, Xiangdong Ding, Jun Sun, The switch of thermal expansions triggered by itinerant electrons in isostructural metal trifluorides, Inorganic Chemistry 61, 21004–21010 (2022).  [[pdf file] pdf file] [Supporting Information] [Publisher's link to the manuscript]

 

52. Hongyue Song, Xuehua Zhang, Peiling Yuan, Wencheng Hu, and Zhibin Gao*, First-principles study on bilayer SnP3 as a promising thermoelectric material, Phys. Chem. Chem. Phys., 24, 29693-29699 (2022).  [[pdf file] pdf file] [Supporting Information] [Publisher's link to the manuscript]

 

51. Shun Tian, Ke Zhou*, Chuan-Qi Huang, Chen Qian, Zhibin Gao, and Yilun Liu*, Investigation and understanding of the mechanical properties of MXene by high-throughput computations and interpretable machine learning, Extreme Mechanics Letters, 57, 101921 (2022).  [[pdf file] pdf file] [Supporting Information] [Publisher's link to the manuscript]

 

50. Gang Liu*, Aiqing Guo, Fengli Cao, Weiwei Ju, Zhaowu Wang, Hui Wang, Guo-Ling Li, Zhibin Gao*, Ultrahigh thermoelectric performance of Janus α-STe2 and α-SeTe2 monolayers, Phys. Chem. Chem. Phys., 24, 28295-28305 (2022).  [[pdf file] pdf file] [Supporting Information] [arXiv link] [Publisher's link to the manuscript]

 

49. Biao Wang, Zhibin Gao, Xiaochen Huang, Yuqian Yang, Liangchao Chen, Qianqian Wang, Chao Fang, Weixia Shen, Yuewen Zhang, Hongan Ma, Huiyang Gou, Xiaopeng Jia, and Zhuangfei Zhang*, Bonding heterogeneity inducing low lattice thermal conductivity and high thermoelectric performance in 2D CdTe2, ACS Appl. Energy Mater. 8, 9549–9558 (2022).  [[pdf file] pdf file]  [Supporting Information]  [Publisher's link to the manuscript]

 

48. Jia Song, Luyu Wang, Ding Fan, Liang Zhang*, Wenheng Wu, Zhibin Gao*, Cooling rate dependence of the properties for Ti110Al14V4 alloy investigated by ab initio molecular dynamics, Journal of Molecular Liquids, 343, 117604 (2021).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

47. Gang Liu#*, Zhaofu Zhang#, Hui Wang, GuoLing Li, Zhibin Gao*, Large Contribution of Quasi-Acoustic Shear Phonon Modes to Thermal Conductivity in Novel Monolayer Ga2O3, J. Appl. Phys. 130, 105106 (2021).  [[pdf file] pdf file]  [Publisher's link to the manuscript]  [arXiv link]  

 

46. Jia Song, Ding Fan, Wenheng Wu, Liming Lei, Liang Zhang* and Zhibin Gao*, Study on Fracture Parameters of Stress Corrosion Cracking Tip of AA6082 Alloy at the Microscopic Scale, J. Phys.: Conf. Ser. 2002, 012001 (2021). [[pdf file] pdf file]  [Publisher's link to the manuscript] 

 

45. Rui Zhu#, Zhibin Gao#, Qijie Liang*, Junxiong Hu, Jian-Sheng Wang, Cheng-Wei Qiu, Andrew Thye Shen Wee*, Observation of anisotropic magnetoresistance in layered nonmagnetic semiconducting PdSe2, ACS Applied Materials & Interfaces, 13, 37527-37534 (2021). [[pdf file] pdf file]  [Supporting Information]  [Publisher's link to the manuscript

 

44. Ling Shang, Peng-Fei Liu, Heng Gao, Wei Wu, Yin Wang, Zhibin Gao, Bao-Tian Wang*, Wei Ren*, Novel Two-Dimensional PC5 with the Dirac Cone and Edge Size Dependence, physica status solidi (RRL) – Rapid Research Letters, 2100203 (2021).  [[pdf file] pdf file]  [Publisher's link to the manuscript] 

 

43. Kangtai Sun*, Zhibin Gao*, and Jian-Sheng Wang, Phonon Hall effect with first-principles calculations, Physical Review B, 103, 214301 (2021).  [[pdf file] pdf file]  [arXiv link]  [Publisher's link to the manuscript]

 

42. Mengyang Li, Yaoxiao Zhao, Zhibin Gao*, Kun Yuan*, and Xiao Zhao*, Theoretically Modelling Graphene-like Carbon Matryoshka with Strong Stability and Particular Three-Center Two-Electron π Bonds, Phys. Chem. Chem. Phys., 23, 11907-11916 (2021).  [[pdf file] pdf file]  [Supporting Information]  [Publisher's link to the manuscript]

 

41. Bing Lv*, Xiaona Hu, Ning Wang, Jia Song, Xuefei Liu, Zhibin Gao*, Thermal Transport Property of Novel Two-dimensional Nitride Phosphorus: an ab initio Study, Applied Surface Science 559, 149463 (2021).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

40. Zhibin Gao*, Tao Zhu, Kangtai Sun, Jian-Sheng Wang, Highly Anisotropic Thermoelectric Properties of Two-Dimensional As2Te3, ACS Appl. Electron. Mater. 3, 1610-1620 (2021).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

39. Ning Wang, Menglu Li, Haiyan Xiao, Zhibin Gao, Zijiang Liu, Xiaotao Zu, Sean Li, Liao Qiao*, Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations, npj Computational Materials 7, 18 (2021).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

38. Shenshen Yan, Yi Wang, Zhibin Gao, Yang Long, Jie Ren*, Directional Design of Materials Based on the Pareto Optimization: Application to Two Dimensional Thermoelectric SnSe, Chin. Phys. Lett. 38, 027301 (2021).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

37. Xuefei Liu, Zhaofu Zhang, Zhao Ding, Bing Lv, Zijiang Luo, Jian-Sheng Wang, and Zhibin Gao*, First-principles study of anisotropic electronic and mechanical properties of 2D layered As2S3, Applied Surface Science 542, 148665 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

36. Kangtai Sun*, Zhibin Gao, and Jian-Sheng Wang, Current-induced phonon Hall effect, Physical Review B, 102, 134311 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]  

 

35. Jia Song*, Luyu Wang, Liang Zhang, Kaiqi Wu, Wenheng Wu, and Zhibin Gao*, Structures and Properties of β-Titanium Doping Trace Transition Metal Elements: a Density Functional Theory Study, Russian Journal of Physical Chemistry A 94, 2055-2063 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

34. Wei Wang, Bosen Wang, Zhibin Gao, Gang Tang, Wen Lei, Xiaojun Zheng, Huan Li, Xing Ming*, Carmine Autieri*, Charge density wave instability and pressure-induced superconductivity in bulk 1T-NbS2, Physical Review B, 102, 155115 (2020).  [[pdf file] pdf file]  [Supporting Information]  [Publisher's link to the manuscript]

 

33. Zijiang Luo, Yuandong Ma, Xiuzhang Yang, Bing Lv, Zhibin Gao, Zhao Ding*, and Xuefei Liu*, Native Point Defects in Monolayer Hexagonal Boron Phosphide from First Principles, Journal of Electronic Materials, 49, 5782–5789(2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]       

 

32. Tao Zhu*, Zu-Quan Zhang, Zhibin Gao, and Jian-Sheng Wang, A first principle method to study near-field radiative heat transfer, Physical Review Applied  14, 024080 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

31. Bing Lv, Xiaona Hu, Xuefei Liu, Zhaofu Zhang, Jia Song, Zijiang Luo, and Zhibin Gao* Thermal transport properties of novel two-dimensional CSe, Phys. Chem. Chem. Phys., 22, 17833-17841 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

30. Gang Liu*, Hui Wang, Zhibin Gao* and Guo-Ling Li, Comparative investigation of Thermal transport properties for Janus SnSSe and SnS2 monolayers, Phys. Chem. Chem. Phys., 22, 16796-16803 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

29. Jia Song, Luyu Wang, Liang Zhang*, Wenheng Wu, Zhibin Gao*, First-principles molecular dynamics studying the solidification of Ti-6Al-4V alloy, Journal of Molecular Liquids, 315, 113606 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

28. MengYang Li, Kun Yuan*, Yaoxiao Zhao, Zhibin Gao*, Xiang Zhao*, Novel Hyperbolic Two-Dimensional Carbon Material with In-Plane Negative Poisson’s Ratio Behavior and Low-Gap Semiconductor Character, ACS Omega 5, 15783–15790 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript] 

 

27. Yikai Liao, Zhaofu Zhang*, Zhibin Gao, Qingkai Qian, and Mengyuan Hua*, Tunable Properties of Novel Ga2O3 Monolayer for Electronics and Optoelectronics Applications, ACS Appl. Mater. Interfaces 12, 30659–30669 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

26. Yelu He, Dingxing Liu, Yingchun Ding*, Jianhui Yang*, Zhibin Gao*, Insights into thermal transport property of monolayer C4N3H: A first-principles study, Physica E, Low-dimensional Systems and Nanostructures, 124, 114241 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

25. Zhaofu Zhang*#, Bingquan Huang#, Qingkai Qian, Zhibin Gao, Xi Tang, and Baikui Li*, Strain-tunable III-Nitride/ZnO heterostructures for photocatalytic water-splitting: A hybrid functional calculation, APL Materials 8, 041114 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]      

 

24. Xuefei Liu, Zhibin Gao, Vei Wang, Zijiang Luo, Bing Lv, Zhao Ding*, and Zhaofu Zhang*, Extrapolated Defect Transition Level in Two-dimensional Materials: The Case of Charged Native Point Defects in Monolayer Hexagonal Boron Nitride, ACS Appl. Mater. Interfaces 12, 17055-17061 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

23. Zhibin Gao* and Jian-Sheng Wang, Thermoelectric Penta-Silicene with a High Room-Temperature Figure of Merit, ACS Appl. Mater. Interfaces 12, 14298-14307 (2020).  [[pdf file] pdf file]  [Supporting Information]  [Publisher's link to the manuscript] 

 

22. Meng-Yang Li, Zhibin Gao, Yan-Bo Han, Yao-Xiao Zhao, Kun Yuan, Shigeru Nagase, Masahiro Ehara and Xiang Zhao, Potential molecular semiconductor devices: cyclo-Cn (n = 10 and 14) with higher stabilities and aromaticities than acknowledged cyclo-C18, Phys. Chem. Chem. Phys., 22, 4823-4831 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript] 

 

21. Gang Liu*, Zhibin Gao*, Guo-Ling Li, and Hui Wang, Abnormally low thermal conductivity of 2D selenene: An ab initio study, J. Appl. Phys. 127, 065103 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript] 

 

20. Hailing Guo#, Zhaofu Zhang#*, Yuzheng Guo, Zhibin Gao, Ruisheng Zheng, and Honglei Wu*, Impact of the interface vacancy on Schottky barrier height for Au/AlN polar interfaces, Applied Surface Science, 505, 144650 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript] 

 

19. Mei Xiong, Zhibin Gao, Kun Luo, FeiFei Ling, YuFei Gao, Chong Chen, Dongli Yu, Zhisheng Zhao, and Shizhong Wei*, Three metallic BN polymorphs:  1D multi-threaded conduction in a 3D network, Phys. Chem. Chem. Phys., 22, 489-496 (2020).  [[pdf file] pdf file]  [Publisher's link to the manuscript]      

 

18. Zhibin Gao*, Mengyang Li, and Jian-Sheng Wang, Insight into Two-Dimensional Borophene: Five-Center Bond and Phonon-Mediated Superconductivity, ACS Appl. Mater. Interfaces 11, 47279-47288 (2019).  [[pdf file] pdf file]  [Supporting Information]  [Supporting moive] [Publisher's link to the manuscript]

 

17. Zhibin Gao*, Zhaofu Zhang, Gang Liu, and Jian-Sheng Wang, Ultra-low lattice thermal conductivity of monolayer penta-silicene and penta-germanene, Phys. Chem. Chem. Phys., 21, 26033-26040 (2019).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

16. Gang Liu#, Zhibin Gao#, and Jie Ren*, Anisotropic thermal expansion and thermodynamic properties of monolayer β-Te, Physical Review B, 99, 195436 (2019).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

15. Jia Song, Zhibin Gao, Liang Zhang*, Wenheng Wu, Beibei He, and Lin Lu, Prediction on elastic properties of Nb-doped Ni systems, Molecular Simulation, 45, 935–941 (2019).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

14. Zhibin Gao, Zhixian Zhou, and David Tománek*, Degenerately Doped Transition Metal Dichalcogenides as Ohmic Homojunction Contacts to Transition Metal Dichalcogenide Semiconductors, ACS Nano, 13, 5103-5111 (2019).  [[pdf file] pdf file]  [Supporting Information]  [Publisher's link to the manuscript]

 

13. Gang Liu*, Zhibin Gao*, and Jian Zhou, Strain effects on the mechanical properties of Group-V monolayers with buckled honeycomb structures, Physica E: Low-dimensional Systems and Nanostructures, 112, 59-65 (2019).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

12. Yi Wang#, Zhibin Gao#, and Jun Zhou*, Ultralow lattice thermal conductivity and electronic properties of monolayer 1T phase semimetal SiTe2 and SnTe2, Physica E: Low-dimensional Systems and Nanostructures, 108, 53-59 (2019).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

11. Liang Zhang, Jia Song*, Wenheng Wu*, Zhibin Gao, Beibei He, Xiaoqing Ni, Qianlei Long, Lin Lu, and Guoliang Zhu, Effect of processing parameters on thermal behavior and related density in GH3536 alloy manufactured by selective laser melting, Journal of Materials research, 34, 1405-1414 (2019).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

10. Zhibin Gao, Dan Liu, and David Tománek*, Two-Dimensional Mechanical Metamaterials with Unusual Poisson Ratio Behavior, Physical Review Applied, 10, 064039 (2018).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

9. Yanran Liu, Zhibin Gao, Ming Chen, Yang Tan*, and Feng Chen*, Thin Films: Enhanced Raman Scattering of CuPc Films on Imperfect WSe2 Monolayer Correlated to Exciton and Charge‐Transfer Resonances, Adv. Funct. Mater. 28, 1870369 (2018).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

8. Yanran Liu, Zhibin Gao, Ming Chen, Yang Tan*, and Feng Chen*, Enhanced Raman Scattering of CuPc Films on Imperfect WSe2 Monolayer Correlated to Exciton and Charge‐Transfer Resonances, Adv. Funct. Mater. 28, 1805710 (2018).  [[pdf file] pdf file]  [Publisher's link to the manuscript]

 

7. Zhibin Gao, Gang Liu*, and Jie Ren*, High Thermoelectric Performance in Two-Dimensional Tellurium: An Ab Initio Study, ACS Appl. Mater. Interfaces, 10, 40702-40709 (2018).  [[pdf file] pdf file]  [Supporting Information]  [Publisher's link to the manuscript]

    

6. Yanran Liu, Zhibin Gao, Yang Tan*, and Feng Chen*, Enhancement of Out-of-Plane Charge Transport in a Vertically Stacked Two-Dimensional Heterostructure Using Point Defects, ACS Nano 12, 10529–10536 (2018).  [[pdf file] pdf file]  [Publisher's link to the manuscript] 

 

5. Zhibin Gao, Fang Tao, and Jie Ren*, Unusually low thermal conductivity of atomically thin 2D tellurium, Nanoscale, 10, 12997-13003 (2018).  [[pdf file] pdf file]  [Supporting Information]  [Publisher's link to the manuscript] 

 

4. Zhibin Gao, Xiao Dong*, Nianbei Li, and Jie Ren*, Novel Two-Dimensional Silicon Dioxide with in-Plane Negative Poisson’s Ratio, Nano Lett. 17, 772-777 (2017).  [[pdf file] pdf file]  [Supporting Information]  [Publisher's link to the manuscript] 

 

3. Yang Tan*, Linan Ma, Zhibin Gao, Ming Chen, Feng Chen*, Two-Dimensional Heterostructure as a Platform for Surface Raman Scattering, Nano Lett. 17, 2621-2626 (2017).  [[pdf file] pdf file]  [Publisher's link to the manuscript] 

 

2. Zhibin Gao, Nianbei Li*, and Baowen Li*, Stretch diffusion and heat conduction in one-dimensional nonlinear lattices, Physical Review E 93, 032130 (2016).  [[pdf file] pdf file]  [Publisher's link to the manuscript] 

    

1. Zhibin Gao, Nianbei Li*, and Baowen Li*, Heat conduction and energy diffusion in momentum-conserving one-dimensional full-lattice ding-a-ling model, Physical Review E 93, 022102 (2016).  [[pdf file] pdf file]  [Publisher's link to the manuscript]