Computational prediction of two-dimensional group-IV mono-chalcogenides

250Citations
Citations of this article
151Readers
Mendeley users who have this article in their library.

This article is free to access.

Abstract

Density functional calculations determine the structure, stability, and electronic properties of two-dimensional materials in the family of group-IV monochalcogenides, MX (M=Ge, Sn, Pb; X=O, S, Se, Te). Calculations with a van der Waals functional show that the two-dimensional IV-VI compounds are most stable in either a highly distorted NaCl-type structure or a single-layer litharge type tetragonal structure. Their formation energies are comparable to single-layer MoS2, indicating the ease of mechanical exfoliation from their layered bulk structures. The phonon spectra confirm their dynamical stability. Using the hybrid HSE06 functional, we find that these materials are semiconductors with bandgaps that are generally larger than for their bulk counterparts due to quantum confinement. The band edge alignments of monolayer group IV-VI materials reveal several type-I and type-II heterostructures, suited for optoelectronics and solar energy conversion. © 2014 AIP Publishing LLC.

Cite

CITATION STYLE

APA

Singh, A. K., & Hennig, R. G. (2014). Computational prediction of two-dimensional group-IV mono-chalcogenides. Applied Physics Letters, 105(4). https://doi.org/10.1063/1.4891230

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free