Structure and electronic properties of MoSi 2 P 4 monolayer

Based on the first principles method, we have theoretically investigated the structural and electronic properties of MoSi 2 P 4 monolayer including the strain and electric field effects. The results show that MoSi 2 P 4 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 cm 2 V −1 s −1 and electron mobility of about 257 cm 2 V −1 s −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 MoSi 2 P 4 monolayer from direct band gap to indirect band gap. These findings may provide some theoretical support for the potential applications and development of MoSi 2 P 4 monolayer-based nanoelectronic devices.