Atomic and electronic structure of the CdTe(111)B–(2√3 × 4) orthogonal surface

The atomic and electronic structure of four variants of Te-terminated CdTe(111) B –(2√3 × 4) orthogonal polar surface (ideal, relaxed, reconstructed, and reconstructed with subsequent relaxation) are calculated ab initio for the first time. The surface is modeled by a film composed of 12 atomic laye...

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Bibliographic Details
Published in:Semiconductors (Woodbury, N.Y.) N.Y.), 2017-01, Vol.51 (1), p.23-33
Main Authors: Bekenev, V. L., Zubkova, S. M.
Format: Article
Language:English
Subjects:
Atomic structure
ATOMS
CADMIUM TELLURIDES
CHEMICAL BONDS
DENSITY FUNCTIONAL METHOD
Density functional theory
Electron states
ELECTRONIC STRUCTURE
ELECTRONS
HYDROGEN
Hydrogen atoms
Interfaces
LAYERS
Magnetic Materials
Magnetism
MATERIALS SCIENCE
Physics
Physics and Astronomy
RELAXATION
SUPERLATTICES
SURFACES
THIN FILMS
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Summary:The atomic and electronic structure of four variants of Te-terminated CdTe(111) B –(2√3 × 4) orthogonal polar surface (ideal, relaxed, reconstructed, and reconstructed with subsequent relaxation) are calculated ab initio for the first time. The surface is modeled by a film composed of 12 atomic layers with a vacuum gap of ~16 Å in the layered superlattice approximation. To close Cd dangling bonds on the opposite side of the film, 24 fictitious hydrogen atoms with a charge of 1.5 electrons each are added. Ab initio calculations are performed using the Quantum Espresso program based on density functional theory. It is demonstrated that relaxation leads to splitting of the four upper layers. The band energy structures and total and layer-by-layer densities of electronic states for the four surface variants are calculated and analyzed.
ISSN:1063-7826
1090-6479
DOI:10.1134/S106378261701002X