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凝聚态物理教授，博导，国家级青年人才，大连市高端人才(2020)，国家科技库在库专家。长期从事低维界面生长重构和非线性光学研究。教育部高校自然成果奖二等奖(2016)，辽宁省自然科学奖二等奖等奖励(2019)，山西省自然科学二等奖（2020）。在国际知名期刊Nature Synthesis，J. Am. Chem. Soc.、Angew. Chem. Int. Ed.，Nature Commun、Adv. Mater., Adv. Funct. Mater.,Nanoscale等发表SCI论文150篇，引用5,790余次。成果多次被Phys.Org、Nanowerk等国际科技媒体报道。Frontiers in Physics副编辑（Associate Editor）， SmartMat 青年编委， Nanoscale Advances客座编辑（2021）。研究方向 实验方向： 1、二维材料等纳米材料CVD合成和应变调控 2、飞秒超强激光的光损伤、光加工，非线性光学测量 3、纳米团簇合成和组装，纳米复合材料在光电、催化方向应用 理论方向： 1、DFT、分子动力学、机器学习等多尺度模拟方法开发 2、表面、界面结构稳定性、重构和界面性质的多尺度模拟 3、非线性光学性质的理论计算 3、催化等能源材料相关的理论计算 荣誉奖励 国家级青年人才教授 已发表论文： (2024)131. Jinxin Liu, Yunxu Chen, Xing Huang, Yanhan Ren, Mike Hambsch, David Bodesheim, Darius Pohl, Xiaodong Li, Marielle Deconinck, Bowen Zhang, Markus Löffler, Zhongquan Liao, Fengxiang Zhao, Arezoo Dianat, Gianaurelio Cuniberti, Yana Vaynzof, Junfeng Gao*, Jingcheng Hao, Stefan C. B. Mannsfeld, Xinliang Feng* & Renhao Dong*. On-liquid-gallium surface synthesis of ultrasmooth thin films of conductive metal–organic frameworks. Nature Synthesis, 2024, https://doi.org/10.1038/s44160-024-00513-9130. Zhuwei Li+, Yaning Li+, Huijie Cheng, Yurou Song, Yuye Jiao, Shaobo Shi, Junfeng Gao, Licheng Sun, Jungang Hou*. Coordination environment dominated catalytic selectivity of photocatalytic hydrogen and oxygen reduction over switchable gallium and nitrogen active sites. Applied Catalysis B: Environment and Energy, 2024, 345, 123698.129. Mingyue Xia, Luneng Zhao, Yuan Chang, Hongsheng Liu, Gang Zhang*, Wuxing Zhou*, Jijun Zhao*, and Junfeng Gao*. Strain controlled thermal regulator realized in two-dimensional black and blue phosphorene in-plane heterostructure. Phys. Rev. B 2024, 109, 104106128. Chunqiang Zhuang, Weiming Li, Yuan Chang, Shijie Li,* Yihong Zhang, Yuanli Li, Junfeng Gao*, Ge Chen and Zhenhui Kang*. Coordination environment dominated catalytic selectivity of photocatalytic hydrogen and oxygen reduction over switchable gallium and nitrogen active sites. J. Mater. Chem. A, 2024,12, 5711.127. Chunqiang Zhuang, Yuan Chang, Weiming Li, Shijie Li*, Peng Xu, Hang Zhang, Yihong Zhang, Can Zhang, Junfeng Gao*, Ge Chen*, Tianyang Zhang, Zhenhui Kang*, and Xiaodong Han. Light-Induced Variation of Lithium Coordination Environment in g-C3N4 Nanosheet for Highly Efficient Oxygen Reduction Reactions. ACS Nano 2024, 18(6):5206126. Yanxue Zhang, Yuan Chang, Luneng Zhao, Hongsheng Liu* and Junfeng Gao*. Atomic insight into the effects of precursor clusters on monolayer WSe2†. Nanoscale 2024, 16, 2391.125. Gianluca D'Olimpio+, Yanxue Zhang+, Marcin Rosmus, Silvia Nappini, Atasi Chakraborty, Natalia Olszowska, Luca Ottaviano, Raman Sankar, Amit Agarwal, Federica Bondino, Junfeng Gao*, Antonio Politano*. Insights into the Stability and Surface Termination of Topological Semimetal NbAs2. Advanced Materials Interfaces 2024, https://doi.org/10.1002/admi.202300810124. Zhuwei Li+, Xiaoran Shi+, Huijie Cheng, Yurou Song, Yuye Jiao, Shaobo Shi, Junfeng Gao, Jungang Hou*. Atomically Dispersed Iron Active Sites on Covalent Organic Frameworks for Artificial Photosynthesis of Hydrogen Peroxide. Adv. Energy Mater. 2024, 14(7): 2302797 123. Xiaoran Shi, Junfeng Gao*, Shi Qiu, Yuan Chang, Luneng Zhao, Zhen-Guo Fu*, Jijun Zhao and Ping Zhang. Stability and superconductivity of freestanding two-dimensional transition metal boridene: M4/3B2. J. Phys.: Condens. Matter 36 (2024) 085602. 122. Anbing Zhang, Shi Qiu, Luneng Zhao, Hongsheng Liu, Jijun Zhao, Junfeng Gao*. Robust Type‐II Band Alignment and Stacking‐Controlling Second Harmonic Generation in GaN/ZnO vdW Heterostructure. Laser & Photonics Review 2024, 18, 2300742121. Zhongwei Wang, Zhili Yin, Yan Gao,* Haifeng Wang,* Junfeng Gao*, Jijun Zhao. Selecting dual atomic clusters supported on two-dimensional biphenylene with significantly optimized capability to reduce carbon monoxide. Journal of Materials Chemistry A, 2024, 12, 2748-2759 (hot paper) （2023）120. Yanxue Zhang, Gianluca D'Olimpio*, Federica Bondino, Silvia Nappini, Marian Cosmin Istrate, Raman Sankar, Corneliu Ghica, Luca Ottaviano, Junfeng Gao*, Antonio Politano*. Surface properties, chemical reactivity, and ambient stability of cadmium diarsenide CdAs2, a topological chiral material hosting Kramers-Weyl fermions. Applied Surface Science, 2023, 625, 157132. IF(2023):6.7119. Hongsheng Liu, Vitaly Ksenevich, Jijun Zhao, Junfeng Gao*. Robust electronic properties of monolayer BeO against molecule adsorption. Physical Chemistry Chemical Physics, 2023, 25, 8853. IF(2023):3.3118. Shiyu Huang, Yuan Chang, Zhuwei Li, Jiaqi Cao, Yurou Song, Junfeng Gao, Licheng Sun, Jungang Hou*. Single‐Atom Metal Sites Anchored Hydrogen‐Bonded Organic Frameworks for Superior “Two‐In‐One” Photocatalytic Reaction. Advanced Functional Materials, 2023, 33, 2211631.117. Federico Mazzola, Yanxue Zhang, Natalia Olszowska, Marcin Rosmus, Gianluca D’Olimpio, Marian Cosmin Istrate, Grazia Giuseppina Politano, Ivana Vobornik, Raman Sankar, Corneliu Ghica, Junfeng Gao*, Antonio Politano*. Fermiology of Chiral Cadmium Diarsenide CdAs2, a Candidate for Hosting Kramers-Weyl Fermions. The Journal of Physical Chemistry Letters, 2023, 14(13), 3120–3125. IF(2023):5.7116. Yue Zhao, Lei Ran, Rui Chen, Yurou Song, Junfeng Gao, Licheng Sun, Jungang Hou*. Boosting Charge Mediation in Ferroelectric BaTiO3− x ‐Based Photoanode for Efficient and Stable Photoelectrochemical Water Oxidation. Small Structures, 2023, 4, 2300072.115. Panlong Zhai, Chen Wang, Yuanyuan Zhao, Yanxue Zhang, Junfeng Gao*, Licheng Sun, Jungang Hou*. Regulating electronic states of nitride/hydroxide to accelerate kinetics for oxygen evolution at large current density. Nature Communications 2023,14, 1873.114. Yanxue Zhang, Hongsheng Liu, Yanyan Zhao, Jiaqi Lin,* Yizhen Bai, Jijun Zhao* and Junfeng Gao*. The effects of intercalated environmental gas molecules on the carrier dynamics in WSe2/WS2 heterostructures. Materials Horizons 2023,10, 2417-2426113. Hongsheng Liu, Yuanyuan Zhao, Shi Qiu, Jijun Zhao and Junfeng Gao*. Reconstruction and stability of Fe3O4 (001) surface: an investigation based on PSO and machine learning. Chinese Phys. B 2023, 32 056802.112. Yuanli Li, Chunqiang Zhuang*, Shi Qiu, Junfeng Gao, Quan Zhou, Zaicheng Sun*, Zhenhui Kang*, Xiaodong Han. Cs-Cu-Cl perovskite quantum dots for photocatalytic H2 evolution with super-high stability. Applied Catalysis B Environmental 2023, 334, 122881.111. Yurou Song, Yanhan Ren, Huijie Cheng, Yuye Jiao, Shaobo Shi, Lihua Gao, Huimin Xie, Junfeng Gao, Licheng Sun, Jungang Hou*. Metal-Organic Framework Glass Catalysts from Melting Glass-Forming Cobalt-Based Zeolitic Imidazolate Framework for Boosting Photoelectrochemical Water Oxidation. Angewandte Chemie International Edition 2023, 62, e202306420. 110. Luneng Zhao, Yuan Chang, Shi Qiu, Hongsheng Liu, Jijun Zhao*, Junfeng Gao*. High Mechanical Energy Storage Capacity of Ultranarrow Carbon Nanowires Bundles by Machine Learning Driving Predictions. Advanced Energy and Sustainability Research 2023, 4, 2300112. IF(2023): 5.8109. Qinxi Liu, Ying Liu, Xue Jiang, Yan Qi, Junfeng Gao, and Jijun Zhao. Magnetocaloric effect near room temperature in a freestanding two-dimensional non–van der Waals crystal of MnCoAs. Phys. Rev. B 108, 054427108. Yuan Chang, Jiaxu Liu*, Hongsheng Liu, Yong-Wei Zhang, Junfeng Gao*, Jijun Zhao*. Robust Sandwiched B/TM/B Structures by Metal Intercalating into Bilayer Borophene Leading to Excellent Hydrogen Evolution Reaction. Adv. Energy Mater. 2023, 13(29):2301331. IF(2023): 27.8107. Bo Zhang, Yuan Chang, Panlong Zhai, Chen Wang, Junfeng Gao, Licheng Sun, Jungang Hou*. Enriching Metal–Oxygen Species and Phosphate Modulating of Active Sites for Robust Electrocatalytical CO2 Reduction. Advanced Materials. 2023, 35, 2304379.106. Hongli Wang, Hao Yuan, Ke Lu, Zhi Zheng, Yihao Xu, Jianping Liang, Qingnan Xu, Junfeng Gao, Wenchun Wang, Dezheng Yang*. Preparation of micro-mesoporous functionalized zeolites by nanosecond pulsed discharge-amino co-modification for efficient Ni(II) ions removal. Journal of Environmental Chemical Engineering. Journal of Environmental Chemical Engineering, 2023, 11, 111527.105. Yanying Ren, Yaning Li, Nan Xu, Kun Guo, Zhaohui Xu, Xin Chen,* Hongsheng Liu* Junfeng Gao. Regulation of Saturation Magnetization of Magnetite by Doping with Group III Elements. Phys. Chem. Chem. Phys., 2023,25(48), 33152-33158. IF(2023):3.3 （2022）104. Hongsheng Liu, Yanxue Zhang, Olga E. Glukhova, Gang Zhang, Lu Wang, Jijun Zhao, and Junfeng Gao* Interlayer Hopping Kinetics of Vacancies in CrI3 Layers Leading to Monolayer/Bilayer Heterostructures. Adv. Mater. Interfaces 2022, 9, 2200626.103. Teng Shao, Yuan Chang, Zhuwei Li, Yurou Song, Dingfeng Jin, Junfeng Gao, Licheng Sun and Jungang Hou, Chemically Bonded and Plasmonic Z-Scheme Junction for High-Performance Artificial Photosynthesis of Hydrogen Peroxide. Journal of Materials Chemistry A, 2023,11, 1199-1207.102. Xiaoran Shi, Hongsheng Liu, Ziyu Hu*, Jijun Zhao, Junfeng Gao*. Porous carbon-based metal-free monolayers towards highly stable and flexible wearable thermoelectrics and microelectronics. Nanoscale, 2023,15, 1522-1528.101. Jiao Zhang, Shi-Qi Li, Hongsheng Liu, Mengke Li* and Junfeng Gao*. Quantum manifestations in electronic properties of bilayer phosphorene nanoribbons. Physical Chemistry Chemical Physics, 2023,25, 1214-1219.100. Chen Wang, Panlong Zhai, Mingyue Xia, Wei Liu, Junfeng Gao*, Licheng Sun, Jungang Hou* Identification of the Origin for Reconstructed Active Sites on Oxyhydroxide for Oxygen Evolution Reaction. Advanced Materials, 2022, 220930799. Yurou Song, Yunzhen Wu, Shuyan Cao, Yanxue Zhang, Degen Luo, Junfeng Gao, Zhuwei Li, Licheng Sun, Jungang Hou* Simultaneous Photoelectrocatalytic Oxidation and Nitrite-Ammonia Conversion with Artificial Photoelectrochemistry Cells. Advanced Energy Materials 2022, 12, 2201782.98. Jiao Zhang, Yuan Chang, Hongsheng Liu, Mengke Li* and Junfeng Gao* Is Pbam-32 thermodynamically stable compared with diamond and graphite under variable pressure and temperature conditions? Physical Chemistry Chemical Physics 2022, 24, 28040-2804697. Xiangru Huang, Yuan Chang, Shi Qiu, Hongsheng Liu, Vitali Shymanski and Junfeng Gao* Mechanical, electronic and catalytic properties of 2H–1T′ MoS2 heterointerfaces. Physical Chemistry Chemical Physics 2022, 24, 25506-25512.96. Yuanyuan Zhao, Hongsheng Liu,* Jijun Zhao and Junfeng Gao* In-plane CrI2/CrI3 2D superlattices: novel electronic properties and strain induced phase transition. Physical Chemistry Chemical Physics 2022, 24, 25530-25536.95. Zhuwei Li, Shi Qi, Yurou Song, Shiyu Huang, Junfeng Gao, Licheng Sun, Jungang Hou*. Engineering single–atom active sites anchored covalent organic frameworks for efficient metallaphotoredox C-N cross–coupling reactions. Science Bulletin 2022, 67(19) 1971-1981.94. Xiaoran Shi, Weiwei Gao, Hongsheng Liu, Zhen-Guo Fu*, Gang Zhang, Yong-Wei Zhang, Tao Liu, Jijun Zhao*, Junfeng Gao*. Sumanene Monolayer of Pure Carbon: A Two-Dimensional Kagome-Analogy Lattice with Desirable Band Gap, Ultrahigh Carrier Mobility, and Strong Exciton Binding Energy. Small 2022, 18(40) 2203274.93. Xueke Yu, Yuanze Sun, Wen-wu Xu, Junyu Fan, Junfeng Gao, Xue Jiang, Yan Su* and Jijun Zhao. Tuning photoelectron dynamic behavior of thiolate-protected MAu24 nanoclusters via heteroatom substitution. Nanoscale Horizons 2022, 7, 1192-1200 (12 Aug 2022)92. Yunzhen Wu+, Yuanyuan Zhao+, Panlong Zhai, Chen Wang, Junfeng Gao, Licheng Sun, Jungang Hou *. Triggering Lattice Oxygen Activation of Single-Atomic Mo Sites Anchored on Ni–Fe Oxyhydroxides Nanoarrays for Electrochemical Water Oxidation. Advanced Materials doi.org/10.1002/adma.202202523 (2022)91. Zhiyu Yi, Le Lin, Yuan Chang, Xuda Luo, Junfeng Gao, Rentao Mu, Yanxiao Ning*, Qiang Fu* and Xinhe Bao*. Dynamic transformation between bilayer islands and dinuclear clusters of Cr oxide on Au(111) through environment and interface effects. The Proceedings of the National Academy of Sciences. USA. 119, e2120716119 (2022).90. Wen-Ya Wu, Junfeng Gao, Siew Lang Teo, Weng Weei Tjiu, Shi Feng Guo, Dongzhi Chi, Qiang Zhu, and Ming Lin*. Interface Stability-Controlled Growth of FexGe on Ge (100), (110), and (111) Substrates. Journal of Physical Chemistry C 126, 17, 7674–7679 (2022).89. Yuan Cheng, Zibiao Li,* Junfeng Gao, Hai-Dong Yue and Gang Zhang. Introduction to flexible nanomaterials: microscopic mechanisms and macroscopic applications. Nanoscale Advances 2022,4, 1716-1717 (2022)88. Bo Zhang+, Yuan Chang+, Yunzhen Wu, Zhaozhong Fan, Panlong Zhai, Chen Wang, Junfeng Gao*, Licheng Sun, Jungang Hou*. Regulating *OCHO Intermediate as Rate-Determining Step of Defective Oxynitride Nanosheets Enabling Robust CO2 Electroreduction. Advanced Energy Materials doi.org/10.1002/aenm.202200321 (2022)87. Shi-Qi LI+, Chuan He+, Hongsheng Liu, Luneng Zhao, Xinlong Xu*, Maodu Chen, Lu Wang, Jijun Zhao, Junfeng Gao*. Dramatically Enhanced Second Harmonic Generation in Janus Group-III Chalcogenide Monolayers. Advanced Optical Materials 2022, DOI：10.1002/adom.20220007686. Fenfa Yao+, Mingyue Xia+, Qing Zhang, Qiuqin Wua, Osamu Terasakic, Junfeng Gao*, Chuanhong Jin*. Confinement effect induced conformation change of one-dimensional phosphorus chains filled in carbon nanotubes. Carbon, 2022, 189, 467.85. Yurou Song+, Xiaomeng Zhang+, Yanxue Zhang+, Panlong Zhai, Zhuwei Li, Dingfeng Jin, Jiaqi Cao, Chen Wang, Bo Zhang, Junfeng Gao, Licheng Sun, Jungang Hou*. Engineering MoOx/MXene Hole Transfer Layers for Unexpected Boosting of Photoelectrochemical Water Oxidation. Angewandte Chemie International Edition 2022, 61, e202200946.84. Ruru Song, Deyu Li, Yafeng Xu, Junfeng Gao, Lu Wang* and Youyong Li*. Interface engineering of heterogeneous transition metal chalcogenides for electrocatalytic hydrogen evolution. Nanoscale Advances, 2022,4, 865-87083. Weizheng Kong1, Yanxue Zhang1, Xue Jiang1, Yan Su1, Hongsheng Liu* and Junfeng Gao*. The quantum confinement effects on the electronic properties of monolayer GeS nanoribbon with tube-edged reconstruction. Nanotechnology 33, 345202(2022)82. Yan Han, Junfeng Gao, Yanhu Jiang, Xiaodan Wan, Jian-Guo Wan and Jijun Zhao. Enhanced ferromagnetic ordering of a Mn trimer symmetrically and fully exposed on iridium-doped graphene. Journal of Physics B: Atomic, Molecular and Optical Physics 55 135101 (2022)81. Yuan Chang, Panlong Zhai, Jungang Hou, Jijun Zhao, Junfeng Gao*. Excellent HER and OER Catalyzing Performance of Se-Vacancies in Defects-Engineered PtSe2: From Simulation to Experiment. Advanced Energy Materials, 2022, 2102359.80. Shi-Qi LI+, Xiangjun Liu+, Xujun Wang, Hongsheng Liu, Gang Zhang*, Jijun Zhao, Junfeng Gao*. Eliminating edge electronic and phonon states of phosphorene nanoribbon by unique edge reconstruction. Small. 2022, 18, 2105130.(2021)79. Xiaomeng Zhang,+ Panlong Zhai,+ Yanxue Zhang,+ Yunzhen Wu, Chen Wang, Lei Ran, Junfeng Gao, Zhuwei Li, Bo Zhang, Zhaozhong Fan, Licheng Sun, and Jungang Hou*. Engineering single-atomic Ni-N4-O sites on semiconductor photoanodes for high-performance photoelectrochemical water splitting, Journal of the American Chemical Society. Accepted (2021).78. Yuanyuan Zhao, Hongsheng Liu*, Junfeng Gao and Jijun Zhao. Transition of CrI2 from two-dimensional network to one-dimensional chain at monolayer limit, Physical Chemistry Chemical Physics 2021, 23, 25291.77. Li Peng, Ying Han, Meihui Wang, Xiaoxue Cao, Junfeng Gao, Yingjun Liu, Xianjue Chen, Bin Wang, Bo Wang, Chongyang Zhu, Xiao Wang, Ke Cao, Ming Huang, Benjamin V. Cunning, Jintao Pang, Wendao Xu, Yibin Ying, Zhen Xu, Wenzhang Fang, Yang Lu, Rodney S. Ruoff, Chao Gao*. Multifunctional Macroassembled Graphene Nanofilms with High Crystallinity. Advanced Materials 2021, 33, 2104195.76. Yanting Zhang+, Lei Ran+, Yanxue Zhang+, Panlong Zhai+, Yunzhen Wu, Junfeng Gao, Zhuwei Li, Bo Zhang, Chen Wang, Zhaozhong Fan, Xiaomeng Zhang, Jiaqi Cao, Dingfeng Jin, Licheng Sun, and Jungang Hou*. Two-Dimensional Defective Boron-Doped Niobic Acid Nanosheets for Robust Nitrogen Photofixation. ACS Nano 2021, 15, 17820.75. Chen Wang, Panlong Zhai, Mingyue Xia, Yunzhen Wu, Bo Zhang, Zhuwei Li, Lei Ran, Junfeng Gao*, Xiaomeng Zhang, Zhaozhong Fan, Licheng Sun and Jungang Hou*, Engineering lattice oxygen activation of iridium clusters stabilized on amorphous bimetal borides array for oxygen evolution reaction, Angewandte Chemie International Edition 2021, 60, 27126.74. Shi-Qi LI, Shi QIU, Hongsheng Liu, Maodu Chen, Junfeng Gao*. Confined Monolayer ice Between CaF2(111) and graphene: Structure and Stability. Frontiers in Physics (Rising Stars Asia Collection). 9, 740627 (2021).73. Yanxue Zhang, Yanyan Zhao, Yizhen Bai, Junfeng Gao*, Jijun Zhao, and Yong-Wei Zhang*. Universal Zigzag Edge Reconstruction of an α-Phase Puckered Monolayer and Its Resulting Robust Spatial Charge Separation. Nano Letters 21, 8095–8102 (2021)72. Lei Ran+, Shi Qiu+, Panlong Zhai+, Zhuwei Li, Junfeng Gao, Xiaomeng Zhang, Bo Zhang, Chen Wang, Licheng Sun, Jungang Hou,* Conformal macroporous inverse opal oxynitride-based photoanode for robust photoelectrochemical water splitting. Journal of the American Chemical Society 143, 7402-7413 (2021).71. Mingyue Xia, Hongsheng Liu, Lu Wang, ShiQi Li, Junfeng Gao*, Yan Su*, Jijun Zhao. Robust charge spatial separation and linearly tunable band gap of low-energy tube-edge phosphorene nanoribbon. Nanoscale Advances, 2021,3, 4416-442370. Xingli Zhang+, Jun Zhou+, Shi-Qi Li+, Yuanye Wang, Shiping Zhang, Yalin Liu, Junfeng Gao*, Jijun Zhao, Weipeng Wang, Richeng Yu, Weifeng Zhang, Nan Liu, Jiacai Nie*, Lin He, and Ruifen Dou*. Enhanced valley polarization of bilayer MoSe2 with variable stacking order and interlayer coupling, Journal of Physical Chemistry Letters 12(25) 5879–5888 (2021)69. Panlong Zhai+, Mingyue Xia+, Yunzhen Wu+, Guanghui Zhang , Junfeng Gao, Bo Zhang, Shuyan Cao, Yanting Zhang, Zhuwei Li, Zhaozhong Fan, Chen Wang, Xiaomeng Zhang, Jeffery Miller, Licheng Sun, Jungang Hou*, Engineering single-atomic ruthenium catalytic sites on defective nickel-iron layered double hydroxide for overall water splitting. Nature Communications 12, 4587 (2021). 68. Jia-Shu Yang, Luneng Zhao, Shi-Qi LI *, Hongsheng Liu, Lu Wang, Maodu Chen, Junfeng Gao* and Jijun Zhao. Accurate electronic properties and non-linear optical response of two-dimensional MA2Z4. Nanoscale 2021, 13, 5479-5488. 67. Yan, Han, Jian-Guo, Wang, Xiaodan, Wan, Yuan Chang, Hongsheng Liu, Junfeng Gao, GuangHou Wang. Configuration of transition-metal atom on iridium-doped graphene. Journal of Physics B: Atomic, Molecular and Optical Physics, 54 085101 (2021) 66. Shi-Qi LI, Yuan CHANG, Zhe Zhang, Hongsheng Liu*, Maodu Chen, Yan Han, Junfeng Gao*, Jijun Zhao. Evolution of Water Layer Adsorption on the GaN(0001) Surface and Its Influence on Electronic Properties. Journal of Physical Chemistry C 125, 667−674 (2021) 65. Yanxue Zhang+, Silvia Nappini+, Sankar Raman, Federica Bondino, Junfeng Gao*, Antonio Politano* Assessing the stability of Cd3As2 Dirac semimetal in humid environments: the influence of defects, steps and surface oxidation† Journal of Materials Chemistry C 9, 1235-1244（2021） 64. Hongchao Wang, Zhuji Jin, Zhuoying Shi, Junfeng Gao, JiangGuo. The adsorption and migration behaviors of Fe atoms on the diamond (1 1 1) surface. Applied Surface Science 543, 148766 (2021) (2020)63. Panlong Zhai+, Yanxue Zhang+, Yunzhen Wu+, Junfeng Gao, Bo Zhang, Shuyan Cao, Yanting Zhang, Zhuwei Li, Licheng Sun, Jungang Hou*. Engineering active sites on hierarchical transition bimetal oxides/sulfides heterostructure array enabling robust overall water splitting. Nature Communications, 11, 5462 (2020).62. 李仕琪, 张喆, 韩岩, 高峻峰*, 赵纪军*. 石墨烯和氮化硼层内异质界面生长机理的研究, 科学通报 66, 684 (2021).61. S.Chen, M.S.Bharathia, Junfeng Gao, Gang Zhang, Yong.-Wei Zhang*. Etching mechanisms, kinetics, and pattern formation in multilayered WSe2. Materials Today Advances 7, 100075 (2020).60. Yunxu Chen, Jinxin Liu, Mengqi Zeng, Fangyun Lu, Tianrui Lv, Yuan Chang, Haihui Lan, Bin Wei, Rong Sun, Junfeng Gao, Zhongchang Wang, Lei Fu*. Universal growth of ultra-thin III-V semiconductor single crystals Nature Communications 11, 3979 (2020).59. Caixia Meng+, Junfeng Gao+, Rongtan Li, Yanxiao Ning, Yuan Chang, Rentao Mu*, Qiang Fu*, Xinhe Bao Step-confined thin film growth via near-surface atom migration Nano Research 13, 1552–1557(2020)58. Xiangjun Liu, Junfeng Gao, Gang Zhang, Jijun Zhao, Yong-Wei Zhang. Remarkable Role of Grain Boundaries in the Thermal Transport Properties of Phosphorene. ACS Omega 5, 17416–17422 (2020). 57. Dengfeng Li*, Junfeng Gao*, Peng Cheng, Jia He, Yan Ying, Yanxiao Hu, Lan Chen*, Yuan Cheng, Jijun Zhao*, 2D boron sheets: structure, growth, electronic and thermal transport properties. Advanced Functional Materials 30, 1904349 (2020). 56. Shuai Chen, Junfeng Gao, Bharathi Madurai Srinivasan, Gang Zhang, Viacheslav Sorkin, Ramanarayan Hariharaputran, Yong-Wei Zhang*. An all-atom kinetic Monte Carlo model forchemical vapor deposition growthof graphene on Cu(111) substrate. J. Phys: Conden. Mater. 32, 15 (2020). (2019)55. Shuai Chen, Junfeng Gao, Bharathi Madurai Srinivasan, Gang Zhang, Ming Yang, Jianwei Chai, Shijie Wang, Dongzhi Chi, Yong-Wei Zhang. Revealing the Grain Boundary Formation Mechanism and Kinetics during Polycrystalline MoS2 Growth. ACS Appl. Mater. Interfaces 11, 46090 (2019)54. Xiaying Li+, Shiping Zhang+, Shuai Chen+, Xingli Zhang, Junfeng Gao*, Yong-Wei Zhang, Jijun Zhao, Xi Shen, Richeng Yu*, Yu Yang, Lin He, Jia-Cai Nie, Changmin Xiong, Ruifen Dou*. Mo Concentration Controls the Morphological Transitions from Dendritic, to Semi-compact to Compact Growth of Monolayer Crystalline MoS2 on Various Substrates. ACS Appl. Mater. Interfaces DOI: doi.org/10.1021/acsami.9b14577 (2019). 53. Junfeng Gao*, Anna Cupolillo*, Silvia Nappini, Federica Bondino, Raju Edla, Vito Fabio, Raman Sankar, Yong-Wei Zhang*, Gennaro Chiarello, Antonio Po litano*, Surface Reconstruction, Oxidation Mechanism, and Stability of Cd3As2 Advanced Functional Materials 29, 1900965 (2019). 52. Yao Sun+（共同一作）, Junfeng Gao+（共同一作）, Yuan Cheng*, Yong-Wei Zhang, Kaiyang Zeng*, Design of the Hybrid Metal–Organic Frameworks as Potential Supramolecular Piezo-/Ferroelectrics Journal of Physical Chemistry C 123, 3122 (2019). 物理化学杂志highlight报道51. Shuai Chen+（共同一作）, Junfeng Gao+(共同一作), Bharathi M Srinivasan, Gang Zhang, Viacheslav Sorkin, Ramanarayan Hariharaputran, Yong-Wei Zhang*, Origin of ultrafast growth of monolayer WSe 2 via chemical vapor deposition npj Computational Materials 5, 28. 50. Ziyu Hu, Junfeng Gao*, Shengli Zhang†, Jijun Zhao, Wenhan Zhou, and Haibo Zeng. Topologically protected states and half-metal behaviors: Defect-strain synergy effects in two-dimensional antimoneneraphene. Physics Review Materials. 3, 07400533 (2019).49. Shuai Chen, Junfeng Gao, Bharathi M. Srinivasan, Gang Zhang, Viacheslav Sorkin, Ramanarayan Hariharaputran, Yong-WeiZhang*. A kinetic Monte Carlo model for the growth and etching of graphene during chemical vapor deposition. Carbon 146, 399 (2019). 48. Shuai Chen, Junfeng Gao, Bharathi M Srinivasan, Gang Zhang, Viacheslav Sorkin, Ramanarayan Hariharaputran and Yong-Wei Zhang*. Unveiling the competitive role of etching in graphene growth during chemical vapor deposition, 2D Materials 6, 1 (2019). 47. Shuai Chen, Junfeng Gao, Bharathi M Srinivasan and Yong-Wei Zhang*. A Kinetic Monte Carlo Study for Mono- and Bi-layer Growth of MoS2 during Chemical Vapor Deposition, Acta Physico-Chimica Sinica 35, 1119 (2019). 46. Yongqing Cai, Shuai Chen, Junfeng Gao, Gang Zhang, Yong-Wei Zhang. Evolution of Intrinsic Vacancies and Prolonged Lifetime of Vacancy Clusters in Black Phosphorene. Nanoscale 11, 20987-20995 (2019). 45. Yongqing Cai, Junfeng Gao, Shuai Chen, Qingqing Ke, Gang Zhang, Yong-Wei Zhang. Design of Phosphorene for Hydrogen Evolution Performance Comparable to Platinum. Chemistry of Materials 31(21) 8948–8956 (2019). 44. Xiangjun Liu, Junfeng Gao, Gang Zhang* and Yong-Wei Zhang, Design of phosphorene/graphene heterojunctions for high and tunable interfacial thermal conductance, Nanoscale 10, 19854 (2018)43. Shichao Ding, Zhiling Li, Yuan Cheng*, Chunbao Du, Junfeng Gao, et al. Enhancing adsorption capacity while maintaining specific recognition performance of mesoporous silica: a novel imprinting strategy with amphiphilic ionic liquid as surfactant. Nanotechnology 29, 37 (2018).42. Junfeng Gao+, Ziwei Xu+, Shuai Chen+, Madurai S. Bharathi+, Yong‐Wei Zhang*, Computational Understanding of the Growth of 2D Materials, Advanced Theory and Simulations 1, 1800085 (2018).41. Chunbao Du, Xiaoling Hu, Yuan Cheng*, Junfeng Gao, Yong-Wei Zhang, Kehe Su, Zhijian Lia, Nan Zhang, Ninghui Chang, Kaiyang Zeng*. Synergetically understanding the interaction between nano/microspheres and peptide for controllable drug loading via experimental and theoretical approaches. Materials Science and Engineering: C 83, 169 (2018)40. Junfeng Gao, Gang Zhang,* Boris I. Yakobson, Yong-Wei Zhang*. Kinetic theory for the formation of diamond nanothreads with desired configurations: a strain–temperature controlled phase diagram. Nanoscale 10, 9664 (2018).39. Qun Li, Jiabin Wu, Liang Huang, Junfeng Gao, Haowen Zhou, Yijie Shi, Qinhe Pan, Gang Zhang, Yu Du*, Wenxi Liang*, Sulfur dioxide gas-sensitive materials based on zeolitic imidazolate framework-derived carbon nanotubes, Journal of Materials Chemistry A 6, 12115 (2018).38. Minglei Sun, Jyh-Pin Chou, Lihong Shi, Junfeng Gao, Alice Hu, Wencheng Tang*, Gang Zhang*. Few-Layer PdSe2 Sheets: Promising Thermoelectric Materials Driven by High Valley Convergence. ACS Omega 3, 5971 (2018).37. Fengyu Li, Fuzhao Yi, Junfeng Gao, Haijun Zhang, and Zhongfang Chen, Modulating the electronic properties of perovskite via σ-π interfacial interactions: A computational study. APL Materials 6, 114203 (2018)36. Minglei Sun, Jyh-Pin Chou, Junfeng Gao, Yuan Cheng, Alice Hu, Wencheng Tang*, Gang Zhang*. Exceptional Optical Absorption of Buckled Arsenene Covering a Broad Spectral Range by Molecular Doping. ACS Omega 3, 514 (2018). 35. Junfeng Gao, Yuan Cheng*, Tian Tian, Xiaoling Hu, Kaiyang Zeng, Gang Zhang*, Yong-Wei Zhang, Structure, Stability, and Kinetics of Vacancy Defects in Monolayer PtSe2: A First-Principles Study. ACS Omega 2, 8640 (2017).34. Xiangjun Liu, Junfeng Gao, Gang Zhang, Yong‐Wei Zhang. Unusual Twisting Phonons and Breathing Modes in Tube‐Terminated Phosphorene Nanoribbons and Their Effects on Thermal Conductivity. Advanced Functional Materials 27, 1702776 (2017).33. Junfeng Gao, Gang Zhang*, and Yong-Wei Zhang*. Vastly enhancing the chemical stability of phosphorene by employing an electric field. Nanoscale 9, 4219-4226 (2017).32. Xiangjun liu+, Junfeng Gao+(共同一作), Gang Zhang*, and Yong-Wei Zhang. MoS2-graphene in-plane contact for high interfacial thermal conduction. Nano Research 10, 2944 (2017).31. Nannan Han, Hongsheng Liu, Junfeng Zhang, Junfeng Gao* and Jijun Zhao. Atomistic understanding of the lateral growth of graphene from the edge of an h-BN domain: towards a sharp in-plane junction. Nanoscale 9, 3585 (2017).30. Zhigang Liu, Junfeng Gao, Gang Zhang, Yuan Cheng and Yong-Wei Zhang, From two-dimensional nano-sheets to roll-up structures: expanding the family of nanoscroll. Nanotechnology 28, 38 (2017).29. Junfeng Gao, Yong-Wei Zhang. Theoretical Studies on the Growth Mechanism of Chemical Vapor Deposition of Graphene on Metal Surface. Book chapter 8, Thermal Transport in Carbon-Based Nanomaterials, Micro and Nano Technologies. Elsevier BooK (2017). 28. Junfeng Gao, Gang Zhang*, and Yong-Wei Zhang*. The Critical Role of Substrate in Stabilizing Phosphorene Nanoflake: A Theoretical Exploration. Journal of the American Chemical Society 138, 4763 (2016).27. Junfeng Gao, Xiangjun Liu, Gang Zhang*, Yong-Wei Zhang*. Nanotube-terminated zigzag edges of phosphorene formed by self-rolling reconstruction. Nanoscale 8, 17940 (2016).26. Junfeng Gao, Gang Zhang*, Yong-Wei Zhang*. Exploring Ag(111) Substrate for Epitaxially Growing Monolayer Stanene: A First-Principles Study. Scientific Reports 6, 29107 (2016).25. Hao Lu, Junfeng Gao, Ziyu Hu* and Xiaohong Shao*. Biaxial strain effect on electronic structure tuning in antimonene-based van der Waals heterostructures. RSC Advances 6, 102724 (2016). 24. Yubin Chen, Jingyu Sun, Junfeng Gao, et al. Growing Uniform Graphene Disks and Films on Molten Glass for Heating Devices and Cell Culture. Advanced Materials 27, 7839–7846 (2015).23. Junfeng Gao, Feng Ding*. First-principles Phase Diagram of Magic Sized Carbon Clusters on Ru (0001) and Rh (111) Surfaces. Journal of Physical Chemistry C 119, 11086–11093 (2015).22. Xiuju Song, Junfeng Gao, Yufeng Nie, Teng Gao, Jingyu Sun, Donglin Ma, Qiucheng Li, Yubin Chen, Chuanhong Jin, Alicja Bachmatiuk, Mark H. Rümmeli, Feng Ding*, Yanfeng Zhang*, Zhongfan Liu*. Chemical vapor deposition growth of large-scale hexagonal boron nitride with controllable orientation, Nano Research 8, 3164 (2015).21. Junfeng Gao, Feng Ding*. The Study on the Medium-Sized Carbon Islands on Ru(0001) Surface, Journal of Cluster Science 26, 347 (2015).20. Ruiqi Zhao, Junfeng Gao, Zhongfan Liu*, Feng Ding*. The reconstructed edges of the hexagonal BN. Nanoscale 7, 9723 (2015). 19. Junfeng Gao, Feng Ding*. The Structure and Stability of Magic Carbon Clusters Observed in Graphene Chemical Vapor Deposition Growth on Ru(0001) and Rh(111) Surfaces. Angewandte Chemie International Edition 53, 14031 (2014).18. Lu Wang, Junfeng Gao, Feng Ding*. Application of Crystal Growth Theory in Graphene CVD Nucleation and Growth, Acta Chimica Sinica 72, 345 (2014).17. Lili Liu, Junfeng Gao, Xiuyun Zhang, Tianying Yan, Feng Ding*. Vacancy inter-layer migration in multi-layered graphene. Nanoscale 6, 5729 (2014). 16. Hongsheng Liu, Junfeng Gao, Jijun Zhao*. From Boron Cluster to Two-Dimensional Boron Sheet on Cu(111) Surface: Growth Mechanism and Hole Formation. Scientific Reports 3, 3238 (2013).15. Lizhao Liu, Junfeng Gao, Xu Guo, Jijun Zhao*. Electromechanical properties of zigzag-shaped carbon nanotubes. Physical Chemistry Chemical Physics. 15, 17134 (2013). 14. Fen Li, Junfeng Gao, Jian Zhang, Fen Xu, Jijun Zhao*, Lixian Sun*. Graphene oxide and lithium amidoborane: a new way to bridge chemical and physical approaches for hydrogen storage. Journal of Materials Chemistry A 1, 8016-8022 (2013).13. Hongsheng Liu, Junfeng Gao, Jijun Zhao*. Silicene on Substrates: A Way To Preserve or Tune Its Electronic Properties. Journal of Physical Chemistry C 117, 10353 (2013).12. Junfeng Gao, Jijun Zhao*. Carbon Clusters Near the Step of Rh Surface: implication for the initial stage of graphene nucleation. The European Physical Journal D 67, 50 (2013).11. Junfeng Gao, Junfeng Zhang, Hongsheng Liu, Qinfang Zhang, Jijun Zhao*. Structures, mobilities, electronic and magnetic properties of point defects in silicene. Nanoscale 5, 17695 (2013).（ESI 高被引） 10. Yi Cui, Junfeng Gao, Li Jin, Jijun Zhao, Dali Tan, Qiang Fu*, Xinhe Bao*. An exchange intercalation mechanism for the formation of a two-dimensional Si structure underneath graphene. Nano Research 5, 352 (2012).09. Junfeng Gao, Jijun Zhao*, Feng Ding*. Transition Metal Surface Passivation Induced Graphene Edge Reconstruction. Journal of the American Chemical Society 134, 6204-6209 (2012).08. Qinghong Yuan+, Junfeng Gao+(共同一作), Haibo Shu+, Jijun Zhao*, Xiaoshuang Chen*, Feng Ding*. Magic Carbon Clusters in the Chemical Vapor Deposition Growth of Graphene. Journal of the American Chemical Society. 134, 2970-2975 (2012).07. Lizhao Liu, Lu Wang, Junfeng Gao, JijunZhao*, Xingfa Gao, Zhongfang Chen. Amorphous structural models for graphene oxides, Carbon 50, 1690 (2012).06. Lizhao Liu, Yan Su, Junfeng Gao, Jijun Zhao*. Electronic and magnetic properties for Co13 clusters deposited on graphene: A first-principles exploration. Physica E 46, 6 (2012).05. Junfeng Gao, Jijun Zhao*. Initial geometries, interaction mechanism and high stabliliy of silicene on Ag(111) surface. Scientific Reports 2, 861 (2012).04. Junfeng Zhang, Junfeng Gao, Lizhao Liu, Jijun Zhao*. Electronic and transport gaps of graphene opened by grain boundaries. Journal of Applied Physics 112, 053713 (2012). 03. Junfeng Gao, Joanne Yip, Jijun Zhao, Boris I. Yakobson, Feng Ding*. Graphene Nucleation on Transition metal surface: Structure Transformation and Role of the Metal Step Edge. Journal of the American Chemical Society. 133, 5009-5015 (2011).02. Junfeng Gao, Qinghong Yuan, Hong Hu, Jijun Zhao*, Feng Ding*. Formation of Carbon Clusters in the Initial Stage of Chemical Vapor Deposition Graphene Growth on Ni(111) Surface. Journal of Physical Chemistry C 115, 17695 (2011).01. Qinghong Yuan, Hong Hu, Junfeng Gao, Feng Ding*, Zhifeng Liu, Boris I. Yakobson*. Upright Standing Graphene Formation on Substrates. Journal of the American Chemical Society 133, 16072 (2011). 近期会议邀请报告 9、16-18 11月 2019 邀请报告，第一届原子团簇与器件制造研讨会，南京 8、22-25 8月 2019 邀请报告，第十二届计算纳米科学与新能源材料国际研讨会，青岛 7、28.Jul.- 1.Aug. 邀请报告 XXXI IUPAP Conference on Computational Physics，Hong Kong, China 6、10-14 7月 2019 邀请报告 中国材料大会（2019）， 成都 5、9-12 7月 2019 邀请报告 第二十二届全国半导体物理学术会议， 杭州 4、23-28 June 2019 邀请报告/FF分会主席，10th International Conference on Materials for Advanced Technologies (ICMAT 2019)， Singapore 3、19-22, 10月，2018 邀请报告，中国(国际)功能材料科技与产业高层论坛， 天津 2、13-16, 9月, 2018 邀请报告/M分会主席 中国物理秋季年会（ＣＰＳ２０１８），大连 1、20-24. Oct. 2016 邀请报告/Z分会主席，International Union of Materials Research Societies- The 17th International Conference in Asia，Qingdao

Representative Works

Research Group

[1]Name of Research Group:低维材料结构和生...

Description of Research Group:采用第一性原理方...