Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces

0466113 - FZÚ 2017 RIV US eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR GF16-34856L
Institucionální podpora: RVO:68378271
Klíčová slova: interface structure * GaP/Si heterointerface * interface electronic states * core-level shifts
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 3.836, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0264517