Electronic and magnetic properties of dopant atoms in SnSe monolayer: a first-principles study
| Autor: | Wang, Qingxia, Yu, Weiyang, Fu, Xiaonan, Qiao, Chong, Xia, Congxin, Jia, Yu |
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| Rok vydání: | 2015 |
| Předmět: | |
| Zdroj: | Phys.Chem.Chem.Phys., 2016, 18, 8158 |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1039/c5cp07111a |
| Popis: | SnSe monolayer with 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) atoms doped SnSe monolayer. The calculated electronic structures show that Ga-doped system maintains semiconducting property while In-doped SnSe monolayer is half-metal. The As- and Sb- doped SnSe systems present the characteristics of n-type semiconductor. Moreover, all considered substitutional doping cases induce magnetic ground states with the magnetic moment of 1{\mu}B. In addition, the calculated formation energies also show that four types of doped systems are thermodynamic stable. These results provide a new route for the potential applications of doped SnSe monolayer in 2D photoelectronic and magnetic semiconductor devices. Comment: 7 pages, 9 figures |
| Databáze: | arXiv |
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