Abstract
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.
Highlights
Over the last ten years, the interest in two-dimensional materials has increased exponentially [1]
The main features of the phosphorene structure are kept in this system: Each C atom is bound to three S atoms and vice versa
While in phosphorene atoms are distributed on two parallel planes (Figure 1a2), a distortion appears in CS, where C atoms tend to slightly move within the two planes formed by S atoms (Figure 1b2)
Summary
Over the last ten years, the interest in two-dimensional materials has increased exponentially [1]. Following the initial report of the existence of graphene [2], it was shown that isolated sheets of other layered compounds, such as h-BN or MoS2 among others, could be obtained as well [3,4]. These compounds demonstrate properties of the electronic structure that are markedly different from those of graphene, with, for instance, the existence of a finite bandgap in the band structure [5].
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