Abstract
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 MoXB2monolayers are all stable semiconductors with direct band gap. In this paper, we focus on impacts upon the electronic and optical properties of the MoXB2monolayers under the different biaxial strains. With the compressive stress increases, the MoXB2monolayers would become indirect band gap semiconductors, and then behave as semimetal. While under tensile strain, MoXB2still 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 MoXB2may be promised nano candidate materials in optoelectronic devices.
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