Large-Scale Electronic Structure Calculations of Vacancies in 4H-SiC Using the Heyd-Scuseria-Ernzerhof Screened Hybrid Density Functional

Artigo Acesso aberto Revisado por pares

Large-Scale Electronic Structure Calculations of Vacancies in 4H-SiC Using the Heyd-Scuseria-Ernzerhof Screened Hybrid Density Functional

2011; Trans Tech Publications; Volume: 679-680; Linguagem: Inglês

10.4028/www.scientific.net/msf.679-680.261

ISSN

1662-9760

Autores

T. Hornos, Ádám Gali, B. G. Svensson,

Tópico(s)

ZnO doping and properties

Resumo

Large-scale and gap error free calculations of the electronic structure of vacancies in 4H-SiC have been carried out using a hybrid density functional (HSE06) and an accurate charge correction scheme. Based on the results the carbon vacancy is proposed to be responsible for the Z1/2 and EH6/7 DLTS centers.

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Large-Scale Electronic Structure Calculations of Vacancies in 4H-SiC Using the Heyd-Scuseria-Ernzerhof Screened Hybrid Density Functional