Optical Properties of Bismuth Oxy (BiOCl) Chloride Using Density Functional Theory

被引：0

作者：

Tripathi, Gagan Kant ^{[1
]}

Khare, Purnima Swarup ^{[1
]}

Saini, K. K. ^{[2
]}

机构：

[1] Rajiv Gandhi Proudyogiki Vishwavidvalaya RGPV, Sch Nanotechnol SONT, Bhopal, MP, India

[2] Natl Phys Lab, Dr KS Krishnan Rd, New Delhi 110012, India

来源：

BIOSCIENCE BIOTECHNOLOGY RESEARCH COMMUNICATIONS | 2020年 / 13卷 / 02期

关键词：

BIOCL; AB-INITO; BAND STRUCTURE; OPTICAL PROPERTIES; PHOTOCATALYTIC PROPERTIES; ELECTRONIC-STRUCTURE; POPULATION ANALYSIS; HETEROJUNCTION; BI2WO6/BIOCL;

D O I：

10.21786/bbrc/13.2/73

中图分类号：

Q81 [生物工程学（生物技术）]; Q93 [微生物学];

学科分类号：

071005 ; 0836 ; 090102 ; 100705 ;

摘要：

BiOCl Crystal's electronic band structures, density of state (DOS), and optical properties have been studied using the Local Density Approximation (LDA) density function theory. The electronic band structure obtained shows that BiOCl crystal has a forbidden band gap of 2.45 eV indirect. Using the LDA, structural optimization for BiOCl was carried out. The outcome of BiOCl's structure optimization was contrasted with the experimental findings, and it was found to be in strong agreement with these tests. It calculates the linear photon-energy-dependent dielectric functions and some optical properties, such as the function of energy-loss, the effective number of valance electrons and the effective optical dielectric constant

引用

页码：875 / 881

页数：7

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