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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F16%3A00466113" target="_blank" >RIV/68378271:_____/16:00466113 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1103/PhysRevB.94.155309" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.94.155309</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.94.155309" target="_blank" >10.1103/PhysRevB.94.155309</a>

Result language

angličtina

Original language name

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

Original language description

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 (22) 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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

<a href="/en/project/GF16-34856L" target="_blank" >GF16-34856L: Atomic and electronic properties of graphene-on-diamond</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Review B

ISSN

2469-9950

e-ISSN

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Volume of the periodical

94

Issue of the periodical within the volume

15

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

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UT code for WoS article

000386097800001

EID of the result in the Scopus database

2-s2.0-84992145951