Band Structure and Optical Properties of BiOCl: Density Functional Calculation

[ X ]

Tarih

2012

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Gazi Univ

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

The electronic band structures, density of states (DOS) and optical properties of BiOCl Crystal are investigated using the density functional theory under the local density approximation (LDA). The obtained electronic band structure show that BiOCl crystal has an indirect forbidden band gap of 2.45 eV. The structural optimization for BiOCl has been performed using the LDA. The result of the structure optimization of BiOCl have been compared with the experimental results and have been found to be in good agreement with these results. The linear photon-energy dependent dielectric functions and some optical properties such as the energy-loss function, the effective number of valence electrons and the effective optical dielectric constant are calculated.

Açıklama

Anahtar Kelimeler

BiOCl, Ab-inito, band structure, optical properties

Kaynak

Gazi University Journal of Science

WoS Q Değeri

N/A

Scopus Q Değeri

Q2

Cilt

25

Sayı

1

Künye