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

摘要

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 MoS_2, 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.