Atomic and electron structure of reconstructed (111) surface in ZnSe and CdSe crystals

The atomic and electron structure of four variants of polar (111)-(2 × 2) surfaces in ZnSe and CdSe terminated by a cation, namely, the ideal, relaxed, reconstructed, and relaxed after reconstruction surfaces, are calculated for the first time from the first principles. The surface is simulated by a...

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Bibliographic Details
Published in:Physics of the solid state 2018-01, Vol.60 (1), p.191-206
Main Authors: Bekenev, V. L., Zubkova, S. M.
Format: Article
Language:English
Subjects:
APPROXIMATIONS
Atomic structure
CADMIUM SELENIDES
COMPUTERIZED SIMULATION
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTALS
DENSITY
DENSITY FUNCTIONAL METHOD
Density functional theory
Electron states
ELECTRONIC STRUCTURE
Electrons
First principles
Hydrogen atoms
Hydrogen storage
LAYERS
Mathematical analysis
Physics
Physics and Astronomy
RELAXATION
Solid State Physics
SUPERLATTICES
Surface Physics and Thin Films
SURFACES
THICKNESS
ZINC SELENIDES
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Summary:The atomic and electron structure of four variants of polar (111)-(2 × 2) surfaces in ZnSe and CdSe terminated by a cation, namely, the ideal, relaxed, reconstructed, and relaxed after reconstruction surfaces, are calculated for the first time from the first principles. The surface is simulated by a film with a thickness of 12 atomic layers and a vacuum gap of ~16 Å in the layered superlattice approximation. Four fictitious hydrogen atoms with a charge of 0.5 electrons each are added for closing dangling Se bonds on the opposite side of the film. Ab initio calculations are performed using the QUANTUM ESPRESSO software based on the density functional theory. It is shown that relaxation results in splitting of atomic layers. We calculate and analyze the band structures and total and layer-wise densities of electron states for four variants of the surface.
ISSN:1063-7834
1090-6460
DOI:10.1134/S1063783418010031