Computational prediction of two-dimensional group-IV mono-chalcogenides
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{sub 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.
- OSTI ID:
- 22311363
- Journal Information:
- Applied Physics Letters, Vol. 105, Issue 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CHALCOGENIDES
CONFINEMENT
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
ELECTRICAL PROPERTIES
FORECASTING
FORMATION HEAT
MOLYBDENUM SULFIDES
PHONONS
SEMICONDUCTOR MATERIALS
SODIUM CHLORIDES
SOLAR CELLS
SOLAR ENERGY CONVERSION
SPECTRA
STABILITY
TWO-DIMENSIONAL CALCULATIONS
VAN DER WAALS FORCES