First-principles Study of Carrier Mobility in MX (M=Sn, Pb; X=P, As) Monolayers

Abstract

Compounds from groups IV and V have been the focus of recent research due to their impressive physical characteristics and structural stability. In this study, the MX monolayers (M=Sn, Pb; N=P, As) are investigated with first-principles calculations based on Boltzmann transport theory. The results show that SnP, SnAs, and PbAs all exhibit indirect band gaps, whereas PbP is the only semiconductor with a direct band gap. One important finding is that intravalley scattering has a significant impact on electron-phonon coupling. Interestingly, changes in carrier concentration do not affect the electron mobility within these MX monolayers, with SnP exhibiting the highest electron mobility among them. Subsequently, the SnP under a 6% biaxial strain is further explored and the results demonstrated a considerable increase in electron mobility to 2,511.9 cm^2/Vs, which is attributable to decreased scattering. This suggests that MX monolayers, especially SnP, are promising options for 2D semiconductor materials in the future.