Atomic and electronic structure of the CdTe(111)B–(2√3 × 4) orthogonal surface
| Autor: | V. L. Bekenev, S. M. Zubkova |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010302 applied physics
Physics Superlattice Relaxation (NMR) Ab initio Dangling bond Nanotechnology 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Molecular physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Condensed Matter::Materials Science Quantum ESPRESSO Ab initio quantum chemistry methods 0103 physical sciences Density functional theory 0210 nano-technology |
| Zdroj: | Semiconductors. 51:23-33 |
| ISSN: | 1090-6479 1063-7826 |
| Popis: | 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 A 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. |
| Databáze: | OpenAIRE |
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