Defects and Strain Engineering of Structural, Elastic, and Electronic Properties of Boron-Phosphide Monolayer: A Hybrid Density Functional Theory Study.

Defects and in-plane strain have significant effects on the electronic properties of two-dimensional nanostructures. However, due to the influence of substrate and environmental conditions, defects and strain are inevitable during the growth or processing. In this study, hybrid density functional theory was employed to systematically investigate the electronic properties of boron-phosphide monolayers tuned by the in-plane biaxial strain and defects.