Zhen Gao, Xin He, Wenzhong Li, Yao He*, Kai Xiong, Janus XMoAZ2 (X = S, Se, Te; A = Si, Ge; Z = N, P, As) monolayers: First-principles insight into electronic structures, optical and photocatalytic properties, App. Sur. Sci. 639, 158146 (2023).
X. He, W. Z. Li, Z. Gao, Z. H. Zhang, and Y. He*, Achieving real Ohmic contact by the dual protection of outer layer atoms and surface functionalization in 2D metal Mxenes/MoSi2N4 heterostructures, J. Mater. Chem. C 11, 4728(2023).
Zhen Gao, Xin He, Wenzhong Li, Yao He*, Kai Xiong, Two-dimensional Pd3(AsSe4)2 as a photocatalyst for the solar-driven oxygen evolution reaction: a first-principles study, RSC Adv. 13, 11742, (2023).
Wen-Zhong Li, Yao He*, Yong Mao, Kai Xiong, Electronic properties and hydrogen evolution reaction performance of silicene with precious metal-doped nonmetal ring: first-principles calculations, J. Mater. Sci. 58, 4487 (2023).
Wen-Zhong Li, Yao He*, Yong Mao, Kai Xiong, Tuning of magnetic, electronic and electrolytic water properties of silicene supported precious-metal by non-metal doping and vacancy defect, FlatChem 38, 100486 (2023).
Ming-Yang Liu*, Yao He, Xuan Li, Kai Xiong, Tuning of the electronic and photocatalytic properties of Janus WSiGeZ4 (Z = N, P, and As) monolayers via strain engineering, Phys. Chem. Chem. Phys. 25, 7278 (2023).
Ming-Yang Liu, Yao He*, Yong Mao, and Kai Xiong, High-temperature ferromagnetism and half-metallicity in hole-doped Janus OM2S (M = Ga, In, and Tl) monolayers, Phys. Rev. B 105, 035418 (2022).
Qing-Yuan Chen*, Fei-Jie Huang, Ju-Qi Ruan, Tai Ma, Kai Xiong, and Yao He*, Monolayer C2/m−SnX ( X=P , As): An in-plane anisotropic two-imensional direct band gap semiconductor with ultrahigh mobility, ideal IR-VIS light transparency, and high absorbance, Phys. Rev. Materials 6, 104005 (2022).
Qing-Yuan Chen*, Bo-Run Zhao, Yi-Fen Zhao, Hai Yang, Kai Xiong, and Yao He*, Tuning the Electronic and Optical Properties of the Novel Monolayer Noble-Transition-Metal Dichalcogenides Semiconductor β-AuSe via Strain: A Computational Investigation, Nanomaterials 12, 1272, (2022).
Wen-Zhong Li, Yao He*, Yong Mao, and Kai Xiong, Electronic Properties and Electrocatalytic Water Splitting Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping, ACS Omega 7, 33156 (2022).
Ming-Yang Liu, Long Gong, Yao He*, and Chao Cao, Intraband Lifshitz transition and Stoner ferromagnetism in Janus PA2As (A = Si, Ge, Sn, and Pb) monolayers, Phys. Rev. B 104, 035409 (2021).
Ming-Yang Liu, Long Gong, Yao He*, and Chao Cao, Tuning Rashba effect, band inversion, and spin-charge conversion of Janus XSn2Y monolayers via an external field, Phys. Rev. B 103, 075421 (2021).
Qing-Yuan Chen, Ming-Yang Liu, Chao Cao and Yao He*, Strain-dependent optical properties of the novel monolayer group-IV dichalcogenides SiS2 semiconductor: a first-principles study, Nanotechnology 32, 235201 (2021).
Wen-Zhong Li, Ming-Yang Liu, Long Gong, Meng-Long Zhang, Chao Cao, Yao He*, The electronic properties and catalytic activity of precious-metals adsorbed silicene for hydrogen evolution reaction and oxygen evolution reaction, App. Sur. Sci. 560, 150041 (2021).
Ming-Yang Liu, Long Gong, Wen-Zhong Li, Meng-Long Zhang, Yao He*, Chao Cao, Band engineering of XBi (X = Si, Ge, Sn, and Pb) single layers via strain and surface chemical-modulation, App. Sur. Sci. 540, 148268 (2021).
Wen-Zhong Li, Ming-Yang Liu, Long Gong, Qing-Yuan Chen, Chao Cao, Yao He*, Emerging various electronic and magnetic properties of silicene by light rare-earth metal substituted doping, Superlattices Microstruct. 148, 106712 (2020).
Ming-Yang Liu, Long Gong, Qing-Yuan Chen, Wen-Zhong Li, Chao Cao and Yao He*, Topological phase transition and tunable electronic properties of hydrogenated bismuthene: from single-layer to double-layer, J. Phys.: Condens. Matter 32, 035501 (2020).
Qing-Yuan Chen, Ming-Yang Liu, Chao Cao, Yao He*, The effect of changing stacking patterns on electronic and optical properties of black phosphorus by strain: A computational study, Phys. E Low-dimens. Syst. Nanostruct. 116, 113791 (2020).