Structure and electronic properties of MoSi2P4 monolayer

Based on the first principles method, we have theoretically investigated the structural and electronic properties of MoSi2P4 monolayer including the strain and electric field effects. The results show that MoSi2P4 monolayer is a stable 2D material with direct band-gap of 0.69 eV (PBE) or 0.99 eV (HSE) and hole mobility of up to 1428 cm2V−1s−1 and electron mobility of about 257 cm2V−1s−1, with significant carrier polarization. With increasing strain along armchair direction, the direct-indirect-direct band gap transition is realized, which has great potential applications in developing new opto-electronic devices and excellent photovoltaic materials. Particularly, semiconductor-metal transition is predicted at ε=−12% along armchair direction and ε=−12% or 12% along zigzag direction, respectively. Furthermore, the external electric field is able to transform MoSi2P4 monolayer from direct band gap to indirect band gap. These findings may provide some theoretical support for the potential applications and development of MoSi2P4 monolayer-based nanoelectronic devices.