TY - JOUR
T1 - Computational prediction of two-dimensional group-IV mono-chalcogenides
AU - Singh, Arunima K.
AU - Hennig, Richard G.
N1 - Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 2014/7/28
Y1 - 2014/7/28
N2 - 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.
AB - 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.
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U2 - 10.1063/1.4891230
DO - 10.1063/1.4891230
M3 - Article
AN - SCOPUS:84904985987
SN - 0003-6951
VL - 105
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 4
M1 - 042103
ER -