Influences of the adsorption of different elements on the electronic structures of a tin sulfide monolayer

Yang Li; Congxin Xia; Juan Du; Wenqi Xiong; Xueping Li; Shuyi Wei

doi:10.1039/C6CP08867H

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Influences of the adsorption of different elements on the electronic structures of a tin sulfide monolayer

Yang Li,^a Congxin Xia,

*^a Juan Du,^a Wenqi Xiong,^a Xueping Li^b and Shuyi Wei*^a

Author affiliations

* Corresponding authors

^a College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453600, China
E-mail: xiacongxin@htu.edu.cn
Tel: +86 373 3326151

^b College of Electronic and Electrical Engineering, Henan Normal University, Xinxiang, Henan 453600, China

Abstract

Based on first-principles calculations, we investigated the adsorption energy, structural parameters, and electronic and magnetic properties for the adsorption of different atoms, including light metals, hydrogen, oxygen, and 3D transition metals (TM) adatoms, on a tin sulfide (SnS) monolayer. The results showed that Li- and Al-atom adsorption can effectively induce n-type carriers, whereas O atom adsorption can produce p-type doping in the SnS monolayer. In addition, except for Ni atoms, the other adatoms can induce magnetism in the SnS monolayer. Moreover, for Fe- and Co-atom adsorption, the occupied and unoccupied states belong to the same spin-channel. These results indicate that surface adsorption is an effective method to tune the electronic structures of the SnS monolayer.

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Article information

DOI: https://doi.org/10.1039/C6CP08867H
Article type: Paper
Submitted: 28 Dec 2016
Accepted: 27 Jan 2017
First published: 27 Jan 2017

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Phys. Chem. Chem. Phys., 2017,19, 5423-5429

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Influences of the adsorption of different elements on the electronic structures of a tin sulfide monolayer

Y. Li, C. Xia, J. Du, W. Xiong, X. Li and S. Wei, Phys. Chem. Chem. Phys., 2017, 19, 5423 DOI: 10.1039/C6CP08867H

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Physical Chemistry Chemical Physics

Influences of the adsorption of different elements on the electronic structures of a tin sulfide monolayer

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