title: High Carrier Mobility and Pronounced Light Absorption in Methyl-Terminated Germanene: Insights from First-Principles Computations.
abstract: On the basis of Herd-Scuseria-Emzerhof hybrid functional (HSE06) within the framework of density functional theory (DFT), we have computationally explored the intrinsic electronic and optical properties of 2D methyl-terminated germanene (GeCH3). GeCH3 monolayer possesses an opportune direct band gap of 1.76 eV, which can be effectively tuned by applying elastic strain and decreases with increasing the tensile strain, while it increases with small compressive strain. Also, anisotropic carrier mobility was disclosed in the armchair (x) and zigzag (y) directions of GeCH3 monolayer. Moreover, GeCH3 monolayer shows significant light absorption in the visible and ultraviolet range of solar spectrum and is attractive for light harvesting. The results can help us better understand the intrinsic properties of GeCH3 and provide reliable guidance for its experimental applications to electronics and optoelectronics.
authors.affiliation: Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Materials Science and Engineering, National Institute for Advanced Materials, Nankai University , Tianjin 300353, P. R. China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Jing
authors.affiliation: Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Materials Science and Engineering, National Institute for Advanced Materials, Nankai University , Tianjin 300353, P. R. China.
authors.forename: Xu
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Materials Science and Engineering, National Institute for Advanced Materials, Nankai University , Tianjin 300353, P. R. China.
authors.forename: Dihua
authors.initials: D
authors.lastname: Wu
authors.affiliation: Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Materials Science and Engineering, National Institute for Advanced Materials, Nankai University , Tianjin 300353, P. R. China.
authors.forename: Xudong
authors.initials: X
authors.lastname: Zhao
authors.affiliation: Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Materials Science and Engineering, National Institute for Advanced Materials, Nankai University , Tianjin 300353, P. R. China.
authors.forename: Zhen
authors.initials: Z
authors.lastname: Zhou
keywords: 2D materials; carrier mobility; germanene; methyl; optical