Electronic and magnetic properties of dopant atoms in SnSe monolayer: a first-principles study

TL;DR

This study uses first-principles calculations to explore how doping SnSe monolayers with different atoms affects their electronic and magnetic properties, revealing potential for 2D electronic and magnetic devices.

Contribution

It systematically investigates the electronic and magnetic effects of Ga, In, As, and Sb doping in SnSe monolayers using density functional theory, highlighting stable magnetic semiconductors and half-metals.

Findings

Ga-doped SnSe remains semiconducting

In-doped SnSe exhibits half-metallicity

All doped systems are thermodynamically stable

Abstract

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.