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Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces
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SYSNO ASEP 0466113 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces Author(s) Romanyuk, Olexandr (FZU-D) RID, ORCID
Supplie, O. (DE)
Susi, T. (AT)
May, M.M. (GB)
Hannappel, T. (DE)Article number 155309 Source Title Physical Review B. - : American Physical Society - ISSN 2469-9950
Roč. 94, č. 15 (2016), s. 1-9Number of pages 9 s. Language eng - English Country US - United States Keywords interface structure ; GaP/Si heterointerface ; interface electronic states ; core-level shifts Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GF16-34856L GA ČR - Czech Science Foundation (CSF) Institutional support FZU-D - RVO:68378271 UT WOS 000386097800001 EID SCOPUS 84992145951 DOI 10.1103/PhysRevB.94.155309 Annotation The atomic and electronic band structures of GaP/Si(001) heterointerfaces were investigated by ab initio density functional theory calculations. Relative total energies of abrupt interfaces and mixed interfaces with Si substitutional sites within a few GaP layers were derived. The electronic band structure of the epitaxial GaP/Si(001) heterostructure terminated by the (2×2) surface reconstruction consists of surface and interface electronic states in the common band gap of two semiconductors. The dispersion of the states is anisotropic and differs for the abrupt Si-Ga, Si-P, and mixed interfaces. Ga 2p, P 2p, and Si 2p core-level binding-energy shifts were computed for the abrupt and the lowest-energy heterointerface structures. The distinct features in the heterointerface electronic structure and in the core-level shifts open new perspectives in the experimental characterization of buried polar-on-nonpolar semiconductor heterointerfaces. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2017
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