Wang Qingxia, Yu Weiyang, Fu Xiaonan, Qiao Chong, Xia Congxin, Jia Yu
International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China.
Department of Physics and School of Science, Henan University of Technology, Zhengzhou 450001, China.
Phys Chem Chem Phys. 2016 Mar 21;18(11):8158-64. doi: 10.1039/c5cp07111a.
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.
具有正交Pnma GeS结构的SnSe单层是室温下重要的二维间接带隙材料。基于第一性原理密度泛函理论计算，我们对X（X = Ga、In、As、Sb）原子掺杂的SnSe单层的电子和磁性进行了系统研究。计算得到的电子结构表明，Ga掺杂体系保持其半导体性质，而In掺杂的SnSe单层是半金属。As和Sb掺杂的SnSe体系呈现n型半导体的特征。此外，所有考虑的替代掺杂情况都诱导出磁基态，磁矩约为1 μB。此外，计算得到的形成能还表明四种掺杂体系在热力学上是稳定的。这些结果为掺杂SnSe单层在二维光电子和磁性半导体器件中的潜在应用提供了一条新途径。
