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Please use this identifier to cite or link to this item: https://libeldoc.bsuir.by/handle/123456789/37559
Title: Impact of Defects on Electronic Properties of Heterostructures Constructed From Monolayers of Transition Metal Dichalcogenides
Authors: Shaposhnikov, V. L.
Krivosheeva, A. V.
Borisenko, V. E.
Lazzari, J. L.
Шапошников, В. Л.
Кривошеева, А. В.
Борисенко, В. Е.
Keywords: публикации ученых
defects
electronic structure
heterostructures
transition metal dichalcogenides
two-dimensional crystals
Issue Date: 2019
Publisher: WILEY-VCH Verlag GmbH & Co. KGaA, Германия
Citation: Shaposhnikov, V. L. Impact of Defects on Electronic Properties of Heterostructures Constructed From Monolayers of Transition Metal Dichalcogenides / Victor L. Shaposhnikov, Anna V. Krivosheeva, Victor E. Borisenko // Phys. Status Solidi B. – 2019. – Vol. 256. – P. 1800355-1-1800355-6. – DOI : 10.1002/pssb.201800355.
Abstract: Electronic properties of heterostructures composed of two single molecular layers (monolayers) of MoS2, WS2, WSe2, and MoSe2 are ab initio simulated with an emphasis to the stacking peculiarities and an influence of point defects in their lattices. MoS2/MoSe2, MoS2/WS2, WS2/WSe2, and MoSe2/WSe2 heterostructures with the monolayers shifted like in the bulk material have been found to behave like semiconductors with the energy gaps of 0.88, 1.25, 1.06, and 1.07 eV, respectively. Such heterostructures possess indirect gaps in contrast to individual monolayers, while direct‐gap character is preserved in two layer stacking variants in WS2/WSe2 heterostructures and in MoS2/MoSe2 heterostructure with mirror stacking of the monolayers. Vacancies and Te atoms substituting other chalcogen atoms reduce the band gaps. The calculated orbital compositions of first direct band gap transitions in the defect‐free heterostructures and those with the point defects have demonstrated d‐electrons of Mo or W atoms to be mainly involved in the transitions.
URI: https://libeldoc.bsuir.by/handle/123456789/37559
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