Atomically thin mononitrides SiN and GeN: new two-dimensional semiconducting materials

Abstract

Low-dimensional Si-based semiconductors are unique materials that can both match well with the Si-based electronics and satisfy the demand of miniaturization in modern industry. Owing to the lack of such materials, many researchers put their efforts into this field. In this work, employing a swarm structure search method and density functional theory, we theoretically predict two-dimensional atomically thin mononitrides SiN and GeN, both of which present semiconducting nature. Furthermore study shows that SiN and GeN behave as indirect band gap semiconductors with the gap of 1.75 and 1.20 eV, respectively. The ab initio molecular dynamics calculation tells that both two mononitrides can exist stably even at extremely high temperature of 2000 K. Notably, electron mobilities are evaluated as 0.888x$10^3$ $cm^2V^{-1}s^{-1}$ and 0.413x$10^3$ $cm^2V^{-1}s^{-1}$ for SiN and GeN, respectively. The present work expands the family of low-dimensional Si-based semiconductors.