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Issue 11, 2016
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Electronic and magnetic properties of SnSe monolayers doped by Ga, In, As, and Sb: a first-principles study

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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.

Graphical abstract: Electronic and magnetic properties of SnSe monolayers doped by Ga, In, As, and Sb: a first-principles study

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Publication details

The article was received on 19 Nov 2015, accepted on 12 Feb 2016 and first published on 16 Feb 2016


Article type: Paper
DOI: 10.1039/C5CP07111A
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Phys. Chem. Chem. Phys., 2016,18, 8158-8164

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    Electronic and magnetic properties of SnSe monolayers doped by Ga, In, As, and Sb: a first-principles study

    Q. Wang, W. Yu, X. Fu, C. Qiao, C. Xia and Y. Jia, Phys. Chem. Chem. Phys., 2016, 18, 8158
    DOI: 10.1039/C5CP07111A

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