title: Electronic and magnetic properties of SnSe monolayers doped by Ga, In, As, and Sb: a first-principles study.
abstract: A SnSe monolayer with an orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the electronic and magnetic properties of X (X = Ga, In, As, Sb) atom doped SnSe monolayers. The calculated electronic structures show that the Ga-doped system maintains its semiconducting properties while the In-doped SnSe monolayer is half-metal. The As- and Sb-doped SnSe systems present the characteristics of an n-type semiconductor. Moreover, all considered substitutional doping cases induce magnetic ground states with a magnetic moment of ∼ 1 μB. In addition, the calculated formation energies also show that four types of doped systems are thermodynamically stable. These results provide a new route for the potential applications of doped SnSe monolayers in 2D photoelectronic and magnetic semiconductor devices.
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China. jiayu@zzu.edu.cn.
authors.forename: Qingxia
authors.initials: Q
authors.lastname: Wang
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China. jiayu@zzu.edu.cn and School of Physics and Chemistry, Henan Polytechnic University, Jiaozuo, 454000, China.
authors.forename: Weiyang
authors.initials: W
authors.lastname: Yu
authors.affiliation: Department of Physics and School of Science, Henan University of Technology, Zhengzhou 450001, China.
authors.forename: Xiaonan
authors.initials: X
authors.lastname: Fu
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China. jiayu@zzu.edu.cn.
authors.forename: Chong
authors.initials: C
authors.lastname: Qiao
authors.affiliation: Department of Physics, Henan Normal University, Xinxiang, 453000, China. xiacongxin@htu.edu.cn.
authors.forename: Congxin
authors.initials: C
authors.lastname: Xia
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China. jiayu@zzu.edu.cn.
authors.forename: Yu
authors.initials: Y
authors.lastname: Jia