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Р. М. Балабай
«Пасивація епітаксійних структур CdHgTe: розрахунки із перших принципів»
847–857 (2012)

PACS numbers: 71.15.Dx, 71.15.Mb, 71.15.Pd, 71.18.+y, 71.20.Nr, 71.55.Gs, 81.65.Rv

The valence-electrons’ density distributions and the electronic energy spectra for the epitaxial Si/CdTe/CdхHg1?хTe (х???0.2)/CdTe and Si/CdTe/CdхHg1?хTe (х???0.2)/ZnS heterostructures are calculated by the methods of the density functional theory and the pseudopotential construction from the first principles. Reduction of the electron-charge density within the CdTe (or ZnS) layers covering the CdхHg1?хTe film (an insulating effect) is observed. The presence of the potential barriers on the interface of the CdTe/CdхHg1?хTe (х???0.2) or ZnS/CdхHg1?хTe (х???0.2) layers is revealed.