[1] 基于第一性原理计算、分子动力学、有限元和机器学习的宽禁带半导体材料与器件理性设计（围绕GaN, SiC, Diamond, Ga2O3等）
[2] 先进封装工艺（2.5D/3D封装、Chiplet封装）的多物理场多尺度仿真与集成
[3] 宽禁带半导体的缺陷、界面、器件、制备工艺、封装工艺的多尺度建模仿真，及其对器件性能影响
[4] 器件制备与材料表征，半导体器件物理
入职后文章(#共同一作；*通讯作者):
1. J. Jia, Z. Zhang, A. Wang, Y. Liu, Z. Liu, J. Wang, Y. Guo*, L. Peng*, J. Li*, J. Robertson, Design of Bimetallic Boronene Structures Leveraging Neighboring Effects for Efficient Electrocatalytic CO2 Reduction Reaction, Advanced Functional Materials, 2412056 (2024)
2. R. Han, H. Guo, Y. Xiao, X. Wan, W. Yu, J. Su, X. Ke, Y. Zheng, W. Zhou, Z. Zhang*, Y. Guo*, Gas sensing of C3F7CN decomposition products on doped h-AlN monolayer: A DFT-NEGF study, IEEE Sensors Journal, (2024)
3. C. Sun#, C. Cheng#, Z. Zhang, G. Wu, H. Shi, Z. Lei, L. Li, K. Liang*, W. Shen*, S. Liu, Signal integrity and heat transfer performance of through-boron nitride via, Microelectronics Reliability, 163, 115531 (2024)
4. H. Zhang, S. Huang*, F. Guo, K. Deng, Q. Jiang, H. Yin, K. Wei, X. Gao, Z. Zhang, X. Wang, B. Shen, X. Liu, Presence of High Density Positive Fixed Charges at ALD–Al2O3/GaN (cap) Interface for Efficient Recovery of 2-DEG in Ultrathin-Barrier AlGaN/GaN Heterostructure, Phys. Status Solidi B, 261, 2300555 (2024)
5. J. Li, C. Zhang, X. Wan, Z. Zhang, Q. Wang, H. Wang, J. Liu∗, and H. Zhong*, Tunable interfacial properties of monolayer Ge1Sb2Te4 on metal surfaces, Journal of Physics D: Applied Physics, 58, 015305 (2024)
6. M. Luo, K. Tan, X. Tang, C. Hu, Z. Li, B. Ji, Z. Zhang, W. Cao, Load-Independent Junction Temperature Estimation via Combined TSEPs Modeling for SiC MOSFETs, IEEE Transactions on Power Electronics, 40, 851 (2024)
7. Y. Xi, Y. Zhang, Z. Tian, T. Liu, C. Sheng, Z. Zhang, S. Wang, S. Liu, The impact of sidewall copper grain condition on thermo-mechanical behaviors of TSVs during the annealing process, Microsystems & Nanoengineering, 10, 194 (2024)
8. C. Cheng#, R. Li#, Q. Gui, G. Wu, K. Liang, F. Dong, Y. Guo, Z. Zhang*, S. Liu*, Structural design and electronic performance at MOx/diamond (M = Hf, Zr, Ti, Al, Sc, Y) interfaces for MOS device applications, Applied Surface Science, 679, 161231 (2025)
9. C. Cheng#, X. Sun#, X. He, E. Xu, Q. Wang, R. Cao, W. Shen*, F. Dong*, Y. Guo, Z. Zhang, S. Liu*, Atomic and Electronic Properties of the Metal/Diamond (100) Interfaces by First-principles Calculations, Surfaces and Interfaces, 52, 104916 (2024)
10. X. Wan, C. Zhang, J. Li, Z. Zhang, Q. Wang, H. Wang, J. Liu*, H. Zhong*, Exploring Charge Transfer and Schottky Barrier Modulation at Monolayer Ge2Sb2Te5-Metal Interfaces, Journal of Physics: Condensed Matter, 36, 505501 (2024)
11. T. Liu, F. Lyu, T. Shao, D. Zou, W. Shen*, Y. Guo, Y. Zhong, C. Chen, L. Yi, Z. Zhang*, A. H. Shen*, Insights into the Nitrogen-vacancy Center Formation in Type-Ib Diamond by Irradiation and Annealing Approach, Materials Futures, 3, 045701 (2024)
12. Y. Zhang, Z. Zhang*, Y. Guo, J. Robertson, S. Wu, S. Liu, Y. Sun*, Recent advances in molecular dynamics simulations for dry friction on rough substrate, J. Phys. D, 57, 473003 (2024)
13. S. Wei, J. Shang, Y. Zheng, T. Wang, X. Kong, Q. He*, Z. Zhang*, Y. Zhao*, Leveraging doping strategies and interface engineering to enhance catalytic transformation of lithium polysulfides for high-performance lithium-sulfur batteries, Journal of Colloid and Interface Science 675, 904 (2024)
14. S. Wang, Y. Wei, S. Zheng, Z. Zhang*, X. Tang, L. Liang, Z. Zang*, Q. Qian*, Beyond the Charge Transfer Mechanism for 2D Materials-Assisted Surface Enhanced Raman Scattering, Analytical Chemistry, 96, 9917 (2024)
15. C. Cheng#, X. Sun#, X. He, E. Xu, Q. Wang, R. Cao, W. Shen*, F. Dong*, Y. Guo, Z. Zhang, S. Liu*, Atomic and Electronic Properties of the Metal/Diamond (100) Interfaces by First-principles Calculations, Surfaces and Interfaces, 52, 104916 (2024)
16. R. Cao, Z. Zhang, Y. Guo, J. Robertson*, Density functional model of threshold voltage shifts at High-k/Metal gates, Solid-State Electronics, 217, 108949 (2024)
17. E. Xu, Z. Xie, C. Cheng, X. He, W. Shen, G. Wu, K. Liang, Y. Guo, G. Ju, R. Cao*, and Z. Zhang*, Electronic Structures of metal/H-diamond (111) interfaces by Ab-initio Studies, J. Phys. D, 57, 365102 (2024)
18. J. Ge, Z. Xie, X. Liu*, J. Bi*, X. Zhou*, G. Wang, D. Wang, M. Liu, Y. Wu, Y Zhang, Z. Zhang, R. Cao*, Tunability of 2D Graphene/H-diamane heterostructure under external electric field and strain engineering, Applied Surface Science, 663, 160188 (2024)
19. C. Cheng, X. Sun, Q. Gui, G. Wu, W. Shen, F. Dong*, Y. Liu, J. Robertson, Z. Zhang*, Y. Guo, and S. Liu*, Theoretical Insight into the Band Alignment at High-κ Oxide XO2/Diamond (X = Hf and Zr) Interfaces with a SiO2 Interlayer for MOS Devices, ACS Appl. Mater. Interfaces, 16, 25581 (2024)
20. Q. Gui, W. Yu, C. Cheng, H. Guo, X. Zha, R. Cao, H. Zhong, J. Robertson, S. Liu, Z. Zhang*, Z. Jiang*, Y. Guo*, Origin of two-dimensional hole gas at the hydrogen-terminated diamond surfaces: Negative interface valence-induced upward band bending, J. Mater. Sci. Technol. 207, 76 (2024)
21. S. Xu#, Z. Zhang#, J. Wang, X. Liu*, Y. Guo*, First-principles calculation of intrinsic point defects and doping performance of MoSi2N4, Acta Phys. Sin., 73, 086801 (2024)
22. X. Wu, X. Liu, J. Bi, Y. Zhang, W. Xiao, G. Wang, D. Wang, Z. Wang, W. Wang, Z. Zhang, R. Cao, E. Orhan, Robust type-III C3N/Ga2O3 van der Waals heterostructures, Vacuum, 224, 113144 (2024)
23. W. Yu, S. Cheng, Z. Li, L. Liu, Z. Zhang, Y. Zhao, S. Liu*, and Y. Guo*, The Application of Multi-scale Simulation in Advanced Electronic Packaging, Fundamental Research, 4, 1443 (2024)
24. G. Li#, K. Liang#, Y. Li, X. Duan, L. Fu, Z. Cai, Z. Zhang, J. Dai, Y. Sun*, Catalytic anode surface enabling in situ polymerization of gel polymer electrolyte for stable Li metal batteries, Nano Research, 17, 5216 (2024)
25. W. Ji, X. Tang*, R. Cao, M. Jiang, Y. Guo, W. Cao, S. Zhou*, C. Hu, Z. Zhang*, First-principles study of Schottky barrier heights on metal/4H-SiC polar interfaces, Phys Status Solidi B: Basic Solid State Physics, 261, 2400076 (2024)
26. H. Guo, Z. Zhang*, C. Shao, W. Yu, Q. Gui, P. Liu, H. Zhong, R. Cao, J. Robertson, Y. Guo*, Quantum transport in WSe2/SnSe2 tunneling field-effect transistors with high-k gate dielectrics, J. Mater. Sci. Technol. 201, 149 (2024)
27. C. Cheng, Z. Zhang, X. Sun, G. Wu, F. Dong, Y. Guo*, S. Liu*, Interface engineering of multilayer cubic boron nitride terminated diamond (111): Rational regulation of Au/diamond Schottky barriers for ambipolar applications, Diam. Relat. Mater. 142, 110779 (2024)
28. Y. Liu, H. Li, R. Han, Q. Ouyang, Y. Guo, Z. Zhang, L. Mu, S. Sainio, D. Nordlund, L. Zan*, Z. Jiang*, Unveiling Atomic‐Scale Product Selectivity at the Cocatalyst‐TiO2 Interface Using X‐Ray Techniques: Insights into Interface Reactivity, Small Methods, 2301120 (2023)
29. C. Xing#, Z. Zhang#, Y. Zhang*, X. Han, L. Yang, J. Li, X. Wang, P. Martinez,, M. Demir, L. Piveteau, P. Florian, J. Arbiol, Y. Guo, J. Llorca*, A. Cabot*, Synergistic effect of surface oxygen vacancies and hydroxyl groups on Cu-doped TiO2 photocatalyst for hydrogen evolution, Materials Today Nano, 24, 100435 (2023)
30. Z. Sun#, Z. Qi#, K. Liang, X. Sun, Z. Zhang, L. Li, Q. Wang, G. Zhang, G. Wu*, W. Shen*, A neuroevolution potential for predicting the thermal conductivity of α, β, and ε-Ga2O3, Appl. Phys. Lett. 123, 192202 (2023)
31. Q. Gui, W. Yu, C. Cheng, H. Guo, X. Zha, J. Robertson, S. Liu, Z. Zhang*, Y, Guo*, Theoretical Insights into the Interface Properties of Hydrogen-Terminated and Oxidized Silicon-Terminated Diamond Field-Effect Transistors With h-BeO Gate Dielectric, IEEE Trans. Electron Device, 70, 5550 (2023)
32. (Editor’s pick)W. Yu, Q. Gui, Z. Zhang*, X. Wan, J. Robertson, Y. Guo*, High-Throughput Interface Screening and Modeling Scheme: The Case of β-Ga2O3/AlN Interfaces. Appl. Phys. Lett. 123, 161601 (2023)
33. X. Wan＃, Z. Li＃, W. Yu, A. Wang, X. Ke, H. Guo, J. Su, L. Li, Q. Gui, S. Zhao, J. Robertson, Z. Zhang, and Y. Guo*, Machine Learning Paves the Way for High Entropy Compounds Exploration: Challenges, Progress, and Outlook, Adv. Mater. 2305192 (2023)
34. R. Zhang, M. Li, G. Wu, L. Li, Z. Zhang, K. Liang*, W. Shen*, Modulating electronic properties of β-Ga2O3 by strain engineering, Results Phys. 52, 106916 (2023)
35. Z. Fu, H. Guo, X. Wang, R. Cao, H. Zhong, S. Liu, J. Robertson, Y. Guo*, Z. Zhang*, Metal Contacts and Schottky Barrier Heights at Boron Arsenide Interfaces: A First-principles Study, J. Appl. Phys. 134, 115302 (2023)
36. R. Cao, Z. Zhang, Y. Guo, J. Robertson*, Density functional analysis of oxide dipole layer voltage shifts in high κ/metal gate stacks, J. Appl. Phys. 134, 085302 (2023)
37. R. Han, Z. Zhang, H. Guo, X. Wan, W. Zhou, W. Liu, F. Ma, Y. Zheng*, Y. Guo*, Theoretical Insights into the Two-Dimensional Gallium Oxide Monolayer for Adsorption and Gas Sensing of C4F7N Decomposition Products, J. Mater. Chem. C, 11, 11928 (2023)
38. W. Yu, Z. Zhang*, J. Su, X. Wan, Q. Gui, H. Guo, J. Robertson, Y. Guo*, Machine-Learned Inter-Atomic Potentials for the phase change material Ge3Sb6Te5, Chem. Mater. 35, 6651 (2023)
39. W. Yu, Z. Zhang*, Q. Gui, Y. Guo*, Active Learning the High-dimensional Transferable Hubbard U and V parameters in DFT+U+V Scheme, J. Chem. Theory Comput. 19, 6425 (2023)
40. J. Jiang, M. Tian, W. Ji, Z. Hu, H. Li, Y. Guo, Z. Zhang*, X. Tang*, C. Hu*, W. Cao*, Mechanism of Threshold Voltage Instability in SiC MOSFETs and Impacts on Dynamic Switching, ISPSD, 318 (2023)
41. X. Wan, Z. Zhang, A. Wang, J. Su, W. Zhou, J. Robertson, Y. Peng, Y. Zheng*, Y. Guo*, Deep-learning-assisted theoretical insights into the compatibility of environment friendly insulation medium with metal surface of power equipment, J. Colloid Interface Sci., 648, 317 (2023)
42. Z. Lin, A. Wang, R. Huang*, H. Wu, J. Song, Z. Lin, D. Hou, Z. Zhang, Y. Guo*, S. Lan*, Manipulating the sublattice distortion induced by Mn2+ doping for boosting the emission characteristics of self-trapped excitons in Cs4SnBr6, J. Mater. Chem. C, 11, 5680 (2023)
43. J. Su, Z. Zhang*, X. Wan, W. Yu, A. Wang, H. Zhong, J. Robertson, Y. Guo*, Theoretical predictions of the structural stability and property contrast for Sb-rich Ge3Sb6Te5 phase-change materials, Appl. Phys. Lett. 122, 252102 (2023)
44. X. Wan, W. Yu, A. Wang, X. Wang, J. Robertson, Z. Zhang*, Y. Guo*, High-Throughput Screening of Gas Sensor Materials for Decomposition Products of Eco-Friendly Insulation Medium by Machine Learning, ACS Sensors, 8, 2319 (2023)
45. H. Xu, Z. Li, Z. Zhang, S. Liu, S. Shen, Y. Guo*, High-Accuracy Neural Network Interatomic Potential for Silicon Nitride, Nanomaterials, 13(8), 1352 (2023)
46. (Editor’s Pick) J. Chen, Z. Zhang, Y. Guo, and J. Robertson*, Revisiting the electronic and optical properties of SiO2 polymorphs by hybrid functional calculations, J. Appl. Phys. 133, 044101 (2023)
47. H. Guo, Y. Yin, W. Yu, J. Robertson, S. Liu, Z. Zhang*, Y. Guo*, Quantum transport of sub-5 nm InSe and In2SSe monolayer and their heterostructure transistors, Nanoscale 15, 3496 (2023)
48. C. Cheng#, Z. Zhang#, X. Sun, Q. Gui, G. Wu, F. Dong, D. Zhang, Y. Guo*, S. Liu*, Ab-initio study of Schottky barrier heights at metal-diamond (111) interfaces, Appl. Surf. Sci. 615, 156329 (2023)
49. Q. Gui, Z. Wang, C. Cheng, X. Zha, J. Robertson, S. Liu, Z. Zhang*, Y. Guo*, Theoretical study of the interface engineering for H-diamond field effect transistors with h-BN gate dielectric and graphite gate, Appl. Phys. Lett. 121, 211601 (2022)
50. Y. Yin, Z. Zhang*, C. Shao, J. Robertson, Y. Guo*, Computational Study of Transition Metal Dichalcogenide Cold Source MOSFETs with Sub-60 mV per decade and Negative Differential Resistance Effect, NPJ 2D Mater. Appl. 6, 55 (2022)
51. X. Wan#, Z. Zhang#, W. Yu, H. Niu, X. Wang, Y. Guo*, Machine-Learning-Assisted Discovery of Highly Efficient High Entropy Alloy Catalysts for the Oxygen Reduction Reaction, Patterns 3, 100553 (2022)
52. J. Chen, Z. Zhang*, Y. Guo, J. Robertson, Metal Contacts with Moire interfaces on WSe2 for Ambipolar Applications, Appl. Phys. Lett. 121, 051602 (2022)
53. Q. Gui, Z. Wang, Z. Zhang, L. Xie, X. Zha, J. Wang*, Y. Guo*, Point defect stability and dielectric properties of graphene-like monolayer materials, Chem. Mater. 35, 51 (2022)
54. Y. Zhang, X. Liu, Z. Wang, X. Chen, W. Xiao, T. Liu, W. Gong, X. Zhou, X. Pei, and Z. Zhang, The GaPS2Se2 monolayer: a novel stable 2D Janus semiconductor with anisotropic properties for spontaneous water splitting under the irradiation of solar light, J. Mater. Chem. C 10, 17135 (2022)
55. R. Cheng, L. Yin, Y. Wen, B. Zhai, Y. Guo, Z. Zhang, W. Liao, W. Xiong, H. Wang, S. Yuan, J. Jiang, C. Liu, and J. He, Ultrathin ferrite nanosheets for room-temperature two-dimensional magnetic semiconductors, Nat. Comm. 13, 5241 (2022)
入职前一作/通讯期刊文章:
1. Z. Zhang, Y. Guo, and J. Robertson*, Reduced Fermi Level Pinning using Physisorptive Moire-MoS2/Metal Schottky Barriers, ACS Appl. Mater. Interface 14, 11903 (2022)
2. Z. Zhang, Y. Guo, and J. Robertson*, p-Type Semiconduction in Oxides with Cation Lone Pairs, Chem. Mater. 34, 643 (2022)
3. Z. Zhang, Z. Wang, Y. Guo, and J. Robertson*, Carbon Cluster Formation and Mobility Degradation in 4H-SiC MOSFETs, Appl. Phys. Lett. 118, 031601 (2021)
4. Z. Zhang, Y. Guo, and J. Robertson*, Termination-dependence of Fermi level pinning at rare-earth arsenide/GaAs interfaces, Appl. Phys. Lett. 112, 251602 (2020)
5. Z. Zhang, Y. Guo, H. Lu, S. Clark, and J. Robertson*, Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors, Appl. Phys. Lett. 116, 131602 (2020)
6. Z. Zhang, Y. Guo and J. Robertson*, Chemical bonding and band alignment at X2O3/GaN (X = Al, Sc) interfaces, Appl. Phys. Lett. 114, 161601 (2019)
7. Z. Zhang, Q. Qian, B. Li, and K. J. Chen*, Interface Engineering of Monolayer MoS2/GaN Hybrid Heterostructure: Modified Band Alignment for Photocatalytic Water Splitting Application by Nitridation Treatment, ACS Appl. Mater. Interfaces 10, 17419 (2018)
8. Z. Zhang, R. Cao, C. Wang, H. Li, H. Dong, W. Wang, F. Lu, Y. Cheng, X. Xie, H. Liu, K. Cho, R. Wallace, and W. Wang*, GaN as an Interfacial Passivation Layer: Tuning Band Offset and Removing Fermi Level Pinning for III-V MOS Devices, ACS Appl. Mater. Interfaces 7(9), 5141 (2015)
9. Z. Zhang, Y. Guo, and J. Robertson*, Electronic structure of amorphous copper iodide: A p-type transparent semiconductor, Phys. Rev. Mater. 4, 054603 (2020)
10. Z. Zhang, Y. Guo, and J. Robertson*, Origin of Weaker Fermi Level Pinning and Localized Interface States at Metal Silicide Schottky Barriers, J. Phys. Chem. C 124, 19692 (2020)
11. Z. Zhang, B. Li, Q. Qian, X. Tang, M. Hua, B. Huang, and K. J. Chen*, Revealing the Nitridation Effects on GaN Surface by First-Principles Calculation and X-Ray/Ultraviolet Photoemission Spectroscopy, IEEE Trans. Electron Devices 64(10), 4036 (2017)
12. Z. Zhang#,*, B. Huang#, Q. Qian, Z. Gao, X. Tang, and B. Li*, Strain-tunable III-Nitride/ZnO heterostructures for photocatalytic water-splitting: A hybrid functional calculation, APL Mater. 8, 041114 (2020)
13. Z. Zhang, M. Hua, J. He, G. Tang, Q. Qian, and K. J. Chen*, Ab-initio Study of the Impact of Nitridation at Amorphous-SiNx/GaN Interface, Appl. Phys. Express 11, 081003 (2018)
14. Z. Zhang, Y. Guo, and J. Robertson*, Phase dependence of Schottky barrier heights for Ge-Sb-Te and related phase change materials, J. Appl. Phys. 127, 155301 (2020)
15. Z. Zhang, Y. Guo, and J. Robertson*, Role of the third metal oxide in In–Ga–Zn–O4 amorphous oxide semiconductors: Alternatives to gallium, J. Appl. Phys. 128, 215704 (2020)
16. Z. Zhang, Y. Guo, and J. Robertson*, Mobility Degradation in 4H-SiC MOSFETs and Interfacial Formation of Carbon Clusters, Solid-State Electronics 183, 108051 (2020)
17. X. Liu#, Z. Zhang#, F. Lin, Y. Cheng, Structural Modulation and Assembling of Metal Halide Perovskites for Solar Cells and Light-emitting Diodes, InfoMat, 3, 1218 (2021)
18. (ESI热点文章)H. Niu, Z. Zhang*, X. Wang, X. Wan, C. Shao, and Y. Guo*, Theoretical Insights into the Mechanism of Selective Nitrate-to-Ammonia Electroreduction on Single-Atom Catalyst, Adv. Funct. Mater. 31, 2008533 (2021)
19. X. Wan, W. Yu, H. Niu, X. Wang, Z. Zhang*, and Y. Guo*, Revealing the Oxygen Reduction/Evolution Reaction Activity Origin of Carbon-Nitride-Related Single-Atom catalysts: Quantum Chemistry in Artificial Intelligence, Chem. Eng. J. 307, 121201 (2022)
20. H. Niu#, Z. Zhang#, X. Wang, X. Wan, C. Kuai*, and Y. Guo*, A feasible strategy for identifying single-atom catalysts towards electrochemical NO-to-NH3 conversion, Small 17, 2102396 (2021)
21. J. Zhao#,*, X. Wang#, H. Chen, Z. Zhang*, and M. Hua∗,Two-Dimensional Ferroelectric Ga2O3 Bilayers with Unusual Strain-Engineered Interlayer Interactions, Chem. Mater. 34, 3648 (2022)
22. Y. Yin, Z. Zhang*, H. Zhong, C. Shao, X. Wan, C. Zhang, J. Robertson, and Y. Guo*, Tellurium Nanowire Gate-All-Around MOSFETs for Sub‑5 nm Applications, ACS Appl. Mater. Interfaces, 13, 3387 (2021)
23. Y. Liao#, Z. Zhang#,*, Z. Gao, Q. Qian, and M. Hua*, Tunable properties of novel Ga2O3 monolayer for electronics and optoelectronics applications, ACS Appl. Mater. Interfaces 12, 30659 (2020)
24. Y. Yin, C. Shao, C. Zhang, Z. Zhang*, X. Zhang, J. Robertson and Y. Guo*, Anisotropic Transport Property of Antimonene MOSFETs, ACS Appl. Mater. Interfaces, 12, 22378 (2020)
25. X. Liu, Z. Gao, V. Wang, Z. Luo, B. Lv, Z. Ding*, and Z. 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 (2020)
26. X. Liu, Y. Zhang, W. Wang,* Y. Chen, W. Xiao, T. Liu, Z. Zhong, Z. Luo, Z. Ding,* and Z. Zhang*, Transition-Metal and N doped on AlP Monolayers for Bifunctional Oxygen Electrocatalyst: Density-functional Study Assisted by Machine-learning Description, ACS Appl. Mater. Interfaces 14, 1249 (2021)
27. (ESI高被引文章)H. Niu#, X. Wan#, X. Wang, C. Shao, J. Robertson, Z. Zhang*, and Y. Guo*, Single-Atom Rhodium on Defective g-C3N4: A Promising Bifunctional Oxygen Electrocatalyst, ACS Sustainable Chem. Eng. 9, 3590, (2021)
28. (ESI高被引文章)H. Niu, X. Wang, C. Shao, Z. Zhang*, and Y. Guo*, Computational Screening Single-Atom Catalysts Supported on g-CN for N2 Reduction: High Activity and Selectivity, ACS Sustainable Chem. Eng. 8, 13749 (2020)
29. X. Wan, Z. Zhang*, H. Niu, Y. Yin, C. Shao, and Y. Guo*, Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Sites Catalysts for CO2 Reduction, J. Phys. Chem. Lett. 12, 6111 (2021)
30. (封底文章) J. Zhao#*, X. Huang#, Y. Yin#, Y. Liao, H. Mo, Q. Qian, Y. Guo, X. Chen, Z. Zhang*, and M. Hua*, Two-Dimensional Gallium Oxide Monolayer for Gas Sensing Application, J. Phys. Chem. Lett. 12, 5813 (2021)
31. (封面文章) X. Wan, Z. Zhang*, W. Yu, and Y. Guo*, A density-functional-theory-based and machine-learning-accelerated hybrid method for intricate system catalysis, Materials Reports: Energy 3, 100046 (2021)
32. (热点文章) H. Niu, X. Wang, C. Shao, Y. Liu, Z. Zhang*, and Y. Guo*, Revealing the oxygen reduction reaction activity origin of single atoms supported on g-C3N4 monolayers: a first-principles study, J. Mater. Chem. A 8, 6555 (2020)
33. Z. Wang#, Z. Zhang#, S. Liu, C. Shao, J. Robertson, Y. Guo*, Impact of Carbon-Carbon Defects at the SiO2/4H-SiC (0001) Interface: A First-Principles Calculation J. Phys. D: Appl. Phys. 55, 025109 (2021)
34. Z. Wang#, Z. Zhang#, S. Liu, J. Robertson, and Y. Guo*, Electronic properties and tunability of the hexagonal SiGe alloys, Appl. Phys. Lett. 118, 172101 (2021)
35. H. Chen#, J. Zhao#, X. Wang, X. Chen, Z. Zhang*, and M. Hua*,Two-dimensional ferroelectric MoS2/Ga2O3 heterogeneous bilayers with highly tunable photocatalytic and electrical properties, Nanoscale 14, 5551 (2022)
36. (热点文章) H. Guo#, Z. Zhang#, B. Huang, X. Wang, H. Niu, Y. Guo, B. Li, R. Zheng, and H. Wu*, Theoretical study on the photocatalytic properties of 2D InX(X=S, Se)/transition metal disulfide (MoS2 and WS2) van der Waals heterostructures, Nanoscale 12, 20025 (2020)
37. J. Chen, Z. Zhang*, Y. Guo, J. Robertson, Electronic properties of CaF2 bulk and interfaces, J. Appl. Phys. 131, 215302 (2022)
38. J. Chen, Z. Zhang*, Y. Guo and J. Robertson, Schottky Barrier Heights of Defect-free Metal/ZnO, CdO, MgO and SrO Interfaces, J. Appl. Phys. 118, 172101 (2021)
39. Q. Zhou#, Z. Zhang#, H. Li, S. Golovynskyi, X. Tang, H. Wu, J. Wang, and B. Li*, Below bandgap photoluminescence of an AlN crystal: Co-existence of two different charging states of a defect center, APL Mater. 8, 081107 (2020)
40. X. Wang, H. Niu, Y. Liu, C. Shao, J. Robertson, Z. Zhang*, and Y. Guo*, Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction, Catal. Sci. Technol. 10, 8465 (2020)
41. X. Wan, H. Niu, Y. Yin, X. Wang, C. Shao, Z. Zhang*, and Y. Guo*, Enhanced electrochemical oxygen evolution reaction activity on natural single-atom catalyst transition metal phthalocyanines: the substrate effect, Catal. Sci. Technol. 10, 8339 (2020)
42. Z. Wang#, Z. Zhang#, C. Shao, J. Robertson, S. Liu*, and Y. Guo*, Tuning the high-κ oxide (HfO2, ZrO2)/4H-SiC interface properties with a SiO2 interlayer for power device applications, Appl. Surf. Sci. 527, 146843 (2020)
43. S. Xu, Y. Yin, H. Niu, X. Wang, C. Shao, K. Xi, Z. Zhang*, Y. Guo*, Adsorption and diffusion of alkali atoms on FeX2 (X=Se, S) surfaces for potassium-ion battery applications, Appl. Surf. Sci. 536, 147774 (2020)
44. H. Guo#, Z. Zhang#,*, Y. Guo, Z. Gao, R. Zheng, and H. Wu*, Impact of the interface vacancy on Schottky barrier height for Au/AlN polar interfaces, Appl. Surf. Sci. 505, 144650 (2020)
45. G. Liu#*, Z. Zhang#, H. Wang, G. Li, J. Wang, Z. Gao*, Large Contribution of Quasi-Acoustic Shear Phonon Modes to Thermal Conductivity in Novel Monolayer Ga2O3, J. Appl. Phys. 130, 059671 (2021)
46. X. Liu, Z. Zhang*, Z. Luo, B. Lv, and Z. Ding*, Tunable electronic properties of graphene/g-AlN heterostructure: The effect of vacancy and strain engineering, Nanomaterials 9(12), 1674 (2019)
47. Z. Zhang, Y. Guo and J. Robertson*, Atomic structure and band alignment at Al2O3/GaN, Sc2O3/GaN and La2O3/GaN interfaces: A first-principles study, Microelectron. Eng. 216, 111039 (2019)
48. Z. Zhang, J. Chen, Y. Guo, and J. Robertson*, Band alignment calculation of dielectric films on VO2, Microelectron. Eng. 216, 111057 (2019)
49. Z. Zhang, Z. Geng, D. Cai, T. Pan, Y. Chen, L. Dong, and T. Zhou*, Structure, electronic and magnetic properties of hexagonal boron nitride sheets doped by 5d transition metal atoms: First principles calculations and molecular orbital analysis, Physica E 65, 24 (2015)
50. Z. Zhang, T. Zhou*, H. Zhao, and X. Wei, First-principles calculations of 5d atoms doped h-AlN single layers: geometry, magnetic, and the influence of symmetry and symmetry breaking on the electronic structure, Chin. Phys. B 23(1), 016801 (2014)
51. 张召富, 耿朝晖, 王鹏, 胡耀桥, 郑宇斐, 周铁戈*, 5d 过渡金属原子掺杂氮化硼纳米管的第一性原理计算, 张, 物理学报 62(24), 246301 (2013)
52. 张召富, 周铁戈*, 左旭, 氧, 硫掺杂六方氮化硼单层的第一性原理计算, 物理学报 62 (8), 083102 (2013)