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