Strain modulated optical properties of MoSi2P4 monolayer – insights from DFT

Abstract

Strain plays a very important role in tuning the properties of the materials for the desired applications. In the present work, we have investigated the variation of strain on the electronic and optical properties of a recently synthesized class of compound MoSi2P4 monolayer using the first principle methods. The MoSi2P4 monolayer is found to be dynamically and thermally stable at room temperature. The electronic structure of studied monolayer indicates a direct bandgap (at K-point) of 0.685 eV and 1.177 eV using the PBE and HSE06 hybrid functionals, respectively. To tune the electronic bandgap and optical properties, mechanical strain was applied (up to ±10%). A high optical absorption coefficient of the order of 105 cm−1 is observed. The absorption starts in the infrared and visible region covering a large part in the ultraviolet region. The absorption coefficient is found to decrease (increase) under tensile (compressive) strain. Our study indicates the potential application of MoSi2P4 monolayer in flexible optoelectronic devices for absorption and detection in the infrared, visible and ultraviolet region.