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Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces
- 1.0466113 - FZÚ 2017 RIV US eng J - Journal Article
Romanyuk, Olexandr - Supplie, O. - Susi, T. - May, M.M. - Hannappel, T.
Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces.
Physical Review B. Roč. 94, č. 15 (2016), s. 1-9, č. článku 155309. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR GF16-34856L
Institutional support: RVO:68378271
Keywords : interface structure * GaP/Si heterointerface * interface electronic states * core-level shifts
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.836, year: 2016
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.
Permanent Link: http://hdl.handle.net/11104/0264517
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