发表论文

Publications

共 277 篇
2022
Influence of element substitution on structural stability and hydrogen storage performance: A theoretical and experimental study on TiCr2-xMnx alloy
Wenbin Jiang , Changchun He, Xiaobao Yang, Xuezhang Xiao, Liuzhang Ouyang, Min Zhu
Renewable Energy 197 (2022) 564–573 [Link] [PDF]
2022
Five-fold symmetry in Au–Si metallic glass
Chang-Chun He, Shao-Gang Xu, Shao-Bin Qiu, Chao He, Yu-Jun Zhao, Xiao-Bao Yang * and Hu Xu *
Nanoscale 2022,14,12757–12761 [Link] [PDF]
2021
Interface of Sn-doped AgAlTe2 and LiInTe2: A theoretical model of tandem intermediate band absorber
Dan Huang*, Lijie Ding, Yang Xue, Jin Guo, Yu-Jun Zhao*, and Clas Persson*
Applied Physics Letters 118, 043901 (2021) [Link] [PDF]
2021
Interface promoted CO2 methanation: A theoretical study of Ni/La2O3
Meng-Xia Huang, Fen Liu, Chang-Chun He, Shu-Qing Yang, Wan-Yu Chen, Liuzhang Ouyang, Yu-Jun Zhao*
Chemical Physics Letters 768,138396 (2021) [Link] [PDF]
2021
Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR)
Chang-Chun He, Ji-Hai Liao, Shao-Bin Qiu, Yu-Jun Zhao, Xiao-Bao Yang
Computational Materials Science 193 (2021) 110386 [Link] [PDF]
2021
Unconventional line defects engineering in two-dimensional boron monolayers
Shao-Gang Xu, Chang-Chun He, Yu-Jun Zhao, Hu Xu, Xiao-Bao Yang
PHYSICAL REVIEW MATERIALS 5, 044003 (2021) [Link] [PDF]
2021
Theoretical investigation of the surface orientation impact on the hydrogen vacancy formation of MgH2
Wan-Yu Chen, Jia-Jun Tang, Zhi-Wei Lu, Meng-Xia Huang, Lu Liu, Chang-Chun He, Yu-Jun Zhao
Surface Science 710 (2021) 121850 [Link] [PDF]
2021
Unified Dynamic Approach for Simulating Quantum Tunneling and Thermionic Emission at Metal-Organic Interfaces
Jiaqing Huang, Yijie Mo, Yao Yao
PHYSICAL REVIEW APPLIED 15, 014021 (2021) [Link] [PDF]
2021
Three-Dimensional Dirac Phonons with Inversion Symmetry
Z. J. Chen, R. Wang, B.W. Xia, B. B. Zheng, Y. J. Jin, Yu-Jun Zhao*, H. Xu*
PHYSICAL REVIEW LETTERS 126, 185301 (2021) [Link] [PDF]
2021
Theoretical study of tunable magnetism of two-dimensional MnSe2 through strain, charge, and defect
Wen-Qiang Xie, Zhi-Wei Lu, Chang-Chun He, Xiao-Bao Yang, Yu-Jun Zhao*
J. Phys.: Condens. Matter 33 (2021) 215803 (9pp) [Link] [PDF]
2021
Possible high-spin states in hydrogenated C60 molecules
Shao-Bin Qiu, Yu-Jun Zhao, Yao Yao, and Xiao-Bao Yang*
PHYSICAL REVIEW B 104, 134409 (2021) [Link] [PDF]
2021
Gate-Controlled Magnetic Phase Transition in a van der Waals Magnet Fe5GeTe2
Cheng Tan†, Wen-Qiang Xie†, Guolin Zheng, Nuriyah Aloufi, Sultan Albarakati, Meri Algarni, Junbo Li, James Partridge, Dimitrie Culcer, Xiaolin Wang, Jia Bao Yi, Mingliang Tian, Yimin Xiong, Yu-Jun Zhao*, and Lan Wang*
Nano Letters 2021 21 (13), 5599-5605 [Link] [PDF]
2021
All-boron planar ferromagnetic structures: from clusters to monolayers
Chang-Chun He, Shao-Gang Xu, Yu-Jun Zhao, Hu Xu* and Xiao-Bao Yang*
Nanoscale 2021,13, 9881 [Link] [PDF]
2021
Mg adsorption on MgAl2O4 surfaces and the effect of additive Ca: A combined experimental and theoretical study
Shu-Qing Yang, Cheng-Bo Li, Gan Luo, Jun Du, Yu-Jun Zhao
Journal of Alloys and Compounds 861 (2021) 158564 [Link] [PDF]
2021
First-principles study of aziridinium tin iodide perovskites for photovoltaics
Qiang Teng, Tingting Shi, Chengwei Liao and Yu-Jun Zhao
J.Mater. Chem. C 2021,9, 982--990 [Link] [PDF]
2021
A CuNi Alloy−Carbon Layer Core−Shell Catalyst for Highly Efficient Conversion of Aqueous Formaldehyde to Hydrogen at Room Temperature
Zining Zhou, Yun Hau Ng, Shengju Xu, Siyuan Yang, Qiongzhi Gao, Xin Cai*, Jihai Liao*, Yueping Fang, and Shengsen Zhang*
ACS Appl. Mater. Interfaces 2021, 13, 37299−37307 [Link] [PDF]
2021
Boosting photocatalytic hydrogen evolution using a noble-metal-free co-catalyst: CuNi@C with oxygen-containing functional groups
Sibo Chen, Jihai Liao, Zining Zhou, Siyuan Yang, Qiongzhi Gao, Xin Cai, Feng Peng*, Yueping Fang, Shengsen Zhang**
Applied Catalysis B: Environmental 291, 15(2021) 120139 [Link] [PDF]
2021
Theoretical Study of Oxygen-Vacancy Distribution in In2O3
Lu Liu, Chang-Chun He, Jiarui Zeng, Yin-Hui Peng, Wan-Yu Chen, Yu-Jun Zhao, and Xiao-Bao Yang*
The Journal of Physical Chemistry C 2021, 125, 13, 7077–7085 [Link] [PDF]
2020
Theoretical study of active Ca element on grain refining of carboninoculated Mg-Al alloy
Shu-Qing Yang, Cheng-Bo Li, Jun Dua*, Yu-Jun Zhao*
Materials and Design 192 (2020) 108664 [Link] [PDF]
2020
Quantum Dynamics Simulation of Doublet Excitation and Magnetic Field Effect in Neutral Radical Materials
Jiarui Zeng, Shao-Bin Qiu, Yu-Jun Zhao, Xiao-Bao Yang, and Yao Yao*
J. Phys. Chem. Lett. 2020, 11, 1194−1198 [Link] [PDF]
2020
Energy landscape of Au13: a global view of structure transformation
Xiao-Tian Li#, Shao-Gang Xu#, Xiao-Bao Yang and Yu-Jun Zhao*
Phys. Chem. Chem. Phys. 2020, 22, 4402 [Link] [PDF]
2020
Doping induced charge density wave in monolayer TiS2 and phonon-mediated superconductivity
Ji-Hai Liao, Yin-Chang Zhao, Yu-Jun Zhao, Xiao-Bao Yang*, and Yue Chen*
J. Appl. Phys. 127, 044301 (2020) [Link] [PDF]
2020
Theoretical study of stability and optical absorption properties of ferroelectric materials ZnXO3 (X¼Ge, Sn and Pb)
Xing-Yuan Chen, Yu-Hua Yang, Guo-Xia Lai, Jia Chen, Wei-Ling Zhu, Tian-Shu Lai,Guo-Ping Luo, Yu-Jun Zhao, Xiang-Fu Xu
Physica B: Physics of Condensed Matter 580 (2020) 411748 [Link] [PDF]
2020
Realizing graphene-like Dirac cones in triangular boron sheets by chemical functionalization
Shao-Gang Xu, Zhong-Jia Chen, Yu-Jun Zhao, Xiuwen Zhang*, Hu Xu* and Xiao-Bao Yang*
J. Mater. Chem. C 2020,8, 2798 [Link] [PDF]
2020
Synthesis and Catalytic Properties of Porous Metal Silica Materials Templated and Functionalized by Extended Coordination Cages
Jiahui Ye, Jiajun Tang, Yu-Jun Zhao, and Chuan-De Wu*
Inorg. Chem. 2020, 59, 767−776 [Link] [PDF]
2020
Theoretical study of strain induced magnetic transition of single-layer CrTe3
Zhi-Wei Lu, Shao-Bin Qiu, Wen-Qiang Xie,1 Xiao-Bao Yang, and Yu-Jun Zhao*
J. Appl. Phys. 127, 033903 (2020). [Link] [PDF]
2020
Atom Classification Model for Total Energy Evaluation of TwoDimensional Multicomponent Materials
by Chang-Chun He, Shao-Bin Qiu, Ju-Song Yu, Ji-Hai Liao, Yu-Jun Zhao, and Xiao-Bao Yang*
J. Phys. Chem. A 2020, 124, 22, 4506–4511 [Link] [PDF]
2020
Adsorption-Free Growth of Ultra-Thin Molybdenum Membranes with a Low-Symmetry Rectangular Lattice Structure
Jingjing Si, Mengqi Zeng, Huy Q. Ta, Shuting Zheng, Jihai Liao, Xiaobao Yang,* Mark H. Rümmeli,* and Lei Fu*
Small 16,2001325(2020). [Link] [PDF]
2020
Tailoring microstructure and electrical transportation through tensile stress in Bi2Te3 thermoelectric fibers
Min Sun, Guowu Tang, Bowen Huang, Zhongjia Chen, Yu-Jun Zhao, Hanfu Wang, Ziwen Zhao, Dongdan Chen, Qi Qian, *, Zhongmin Yang, **
Journal of Materiomics 6 (2020) 467-475 [Link] [PDF]
2020
Gate-Tuned Interlayer Coupling in van der Waals Ferromagnet Fe3GeTe2 Nanoflakes
Guolin Zheng,‡ Wen-Qiang Xie,‡ Sultan Albarakati,‡ Meri Algarni, Cheng Tan,Yihao Wang, Jingyang Peng, James Partridge, Lawrence Farrar, Jiabao Yi, Yimin Xiong, Mingliang Tian, Yu-Jun Zhao,* and Lan Wang,†
Phys. Rev. Lett. 125, 047202 (2020) [Link] [PDF]