Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene

Beilstein Journal of Nanotechnology

关键词: electronic structure;    phosphorene;    two-dimensional materials;   

DOI  :  10.3762/bjnano.8.135

学科分类：地球科学(综合)

来源: Beilstein - Institut zur Foerderung der Chemischen Wissenschaften

【 摘 要 】

Phosphorene has recently attracted significant interest for applications in electronics and optoelectronics. Inspired by this material an ab initio study was carried out on new two-dimensional binary materials with a structure analogous to phosphorene. Specifically, carbon and silicon monochalcogenides have been considered. After structural optimization, a series of binary compounds were found to be dynamically stable in a phosphorene-like geometry: CS, CSe, CTe, SiO, SiS, SiSe, and SiTe. The electronic properties of these monolayers were determined using density functional theory. By using accurate hybrid functionals it was found that these materials are semiconductors and span a broad range of bandgap values and types. Similarly to phosphorene, the computed effective masses point to a strong in-plane anisotropy of carrier mobilities. The variety of electronic properties carried by these compounds have the potential to broaden the technological applicability of two-dimensional materials.

【 授权许可】

CC BY