Titel
Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces
Autor*in
O. Romanyuk
Institute of Physics, Academy of Sciences of the Czech Republic
O. Supplie
Department for Photovoltaics, Institute of Physics, TU Ilmenau
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Abstract
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. It was found that Si diffusion into GaP layers above the first interface layer is energetically unfavorable. An interface with Si/Ga substitution sites in the first layer above the Si substrate is energetically the most stable one in thermodynamic equilibrium. 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. Negative and positive core-level shifts due to heterovalent bonds at the interface are predicted for the abrupt Si-Ga and Si-P interfaces, respectively. 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.
Objekt-Typ
Sprache
Englisch [eng]
Persistent identifier
Erschienen in
Titel
Physical Review B
Band
94
Ausgabe
15
Publication
American Physical Society (APS)
Erscheinungsdatum
2016
Zugänglichkeit
Rechte
Rechteangabe
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