Strain modulated optical properties of MoSi 2 P 4 monolayer – insights from DFT

• Published in: Physica scripta 2024-06, Vol.99 (6), p.65930
• Main Authors: Kumavat, Trilokchand L, Somaiya, Radha N, Sonvane, Yogesh
• Format: Article
• Language: English
• ISSN: 0031-8949; 1402-4896
• DOI: 10.1088/1402-4896/ad42e2

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 MoSi 2 P 4 monolayer using the first principle methods. The MoSi 2 P 4 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 10 5 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 MoSi 2 P 4 monolayer in flexible optoelectronic devices for absorption and detection in the infrared, visible and ultraviolet region.