Electronic and optical properties of Janus monolayers MoXB2 (X=S, Se): first-principles prediction
School of Science, Wuhan University of Technology, Wuhan 430070, P.R. China
2 Research Center of Materials Genome Engineering, Wuhan University of Technology, Wuhan 430070, P.R. China
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Received in final form: 8 March 2021
Accepted: 18 March 2021
Published online: 15 April 2021
By means of comprehensive first-principles calculations, we studied the geometric structure, the stability and electronic properties of the new two-dimensional (2D) Janus MoXB2 (X=S, Se) monolayers. Our calculations demonstrated that the predicted Janus MoXB2 monolayers are all stable semiconductors with direct band gap. In this paper, we focus on impacts upon the electronic and optical properties of the MoXB2 monolayers under the different biaxial strains. With the compressive stress increases, the MoXB2 monolayers would become indirect band gap semiconductors, and then behave as semimetal. While under tensile strain, MoXB2 still maintain direct band gap. In addition, the optical calculation shows that biaxial strain leads to blue shifts in the optical absorption and reflectivity. The result indicates that MoXB2 may be promised nano candidate materials in optoelectronic devices.
Note to the reader: Further to the publication of an erratum, the citation of the article was modified on 19 July 2021.
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