2015/12/03 by Qingxia Wang, Weiyang Yu, Xiaonan Fu +3 · 52 citations
Materials Science · Physics and Astronomy · #2D Materials and Applications #Band gap #Density functional theory #Doping #Electronic structure #Heusler alloys: electronic and magnetic properties #Magnetic moment #Monolayer #Orthorhombic crystal system #Topological Materials and Phenomena #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1039/c5cp07111a
published in Physical Chemistry Chemical Physics 18(11), 8158-8164 (Royal Society of Chemistry) · 7 pages, 9 figures
arxiv created 2015/12/03 · openalex publication_date 2016/01/01 · arxiv updated 2016/03/17 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.