Die u:cris Detailansicht:

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

Autor(en)
O. Romanyuk, O. Supplie, T. Susi, M. M. May, T. Hannappel
Abstrakt

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.

Organisation(en)
Physik Nanostrukturierter Materialien
Externe Organisation(en)
Czech Academy of Sciences, Technische Universität Ilmenau, University of Cambridge
Journal
Physical Review B
Band
94
Anzahl der Seiten
9
ISSN
1098-0121
DOI
https://doi.org/10.1103/PhysRevB.94.155309
Publikationsdatum
10-2016
Peer-reviewed
Ja
ÖFOS 2012
103018 Materialphysik
Schlagwörter
ASJC Scopus Sachgebiete
Electronic, Optical and Magnetic Materials, Condensed Matter Physics
Link zum Portal
https://ucrisportal.univie.ac.at/de/publications/0d76924d-2f60-4678-a3f9-20b3aa241815