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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

<a href="/cs/project/GF16-34856L" target="_blank" >GF16-34856L: Atomární a elektronické vlastnosti hetero-struktur grafén-diamant</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Physical Review B

ISSN

2469-9950

e-ISSN

—

Svazek periodika

94

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

—

Kód UT WoS článku

000386097800001

EID výsledku v databázi Scopus

2-s2.0-84992145951