Atomically thin mononitrides SiN and GeN: New two-dimensional wide band gap semiconductors

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 ∼0.888×10 3 cm 2 V −1 s −1 and ∼0.413×10 3 cm 2 V −1 s −1 for SiN and GeN, respectively. The present work expands the family of low-dimensional Si-based semiconductors.

Computational Prediction of the Low‐Temperature Ferromagnetic Semiconducting 2D SiN Monolayer

“…It was shown that the indirect bandgap is 1.55 eV, though it is known that the standard DFT methods underestimate the bandgap. For comparison, the previously predicted two‐layered 2D SiN is a semiconductor with a bandgap of 2.75 eV . Note that the structural and electric properties of monolayered and two‐layered SiN are different.…”

“…For comparison, the previously predicted two-layered 2D SiN is a semiconductor with a bandgap of 2.75 eV. [57] Note that the structural and electric properties of monolayered and two-layered SiN are different. This can be ascribed to the different types of interactions between the layers (covalent chemical Figure 1.…”

Substrate-induced half-metallic property in epitaxial silicene

“…This performance can be explained by the shorter radius of N atom and stronger coupling between Si and surface N atoms. However, this value is larger than ∼1.73 Å in Si 3 N 4 and 1.76 Å in 2D SiN given by calculations or experiments 29,30 , the reason is that the formation of B-N bonds weakens the interaction between Si and surface N atoms in this sample. The length of Si-Si bonds is ∼2.56 Å, this value is some larger than 2.37 and 2.28 Å in monocrystalline Si and silicene calculated in this work via the same accuracy.…”

Germanium‐based monoelemental and binary two‐dimensional materials: Theoretical and experimental investigations and promising applications

“…Qian et al 216 designed a 2D germanium mononitride (GeN) belonging to the space group , which is similar to hexagonal GeP. The buckling degree Δ of GeN is 0.67 Å, which is slightly higher than that of pure germanene.…”