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Introduction to Bismuth Oxyhalides Read chapter Read first chapter

2017 | OriginalPaper | Chapter

3. Band Structure, Band Energy, and Density of States

Authors : Mohammed A. Gondal, Chang Xiaofeng, Mohamed A. Dastageer

Published in: Novel Bismuth-Oxyhalide-Based Materials and their Applications

Publisher: Springer India

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Abstract

This is a short chapter describing crystallographic and structural parameters such as lattice constants, structural characteristics, band structures, densities of states, and atomic charge populations of bismuth oxyhalide crystals. This chapter embodies theoretical calculation and experimental results of the above parameters.

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previous chapter Microstructure, Morphology, and Surface Structure of Bismuth Oxyhalides
next chapter Optical Properties of Bismuth Oxyhalides
Literature
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Zhao LJ, Zhang XC, Fan CM et al (2012) First-principles study on the structural, electronic and optical properties of BiOX(X = Cl, Br, I) crystals. Phys B 407:3364–3370CrossRef
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Zhang XC, Zhao LJ, Fan CM et al (2012) Effects of oxygen vacancy on the electronic structure and absorption spectra of bismuth oxychloride. Comput Mater Sci 61:180–184CrossRef
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Yang WJ, Wen YW, Chen R et al (2014) Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations. Phys Chem Chem Phys 16:21349–21355CrossRef
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Huang WL (2008) Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations. J Comput Chem 12:1882–1891
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Huang WL, Zhu QS (2008) DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d states. J Comput Chem 2:183–190
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Zhang XC, Zhao LJ, Fan CM et al (2012) First-principles investigation of impurity concentration influence on bonding behavior, electronic structure and visible light absorption for Mn-doped BiOCl photocatalyst. Phys B 407:4416–4424CrossRef
Metadata
Title
Band Structure, Band Energy, and Density of States
Authors
Mohammed A. Gondal
Chang Xiaofeng
Mohamed A. Dastageer
Copyright Year
2017
Publisher
Springer India
Book
Novel Bismuth-Oxyhalide-Based Materials and their Applications

Print ISBN: 978-81-322-3737-2

Electronic ISBN: 978-81-322-3739-6

Copyright Year: 2017

DOI
https://doi.org/10.1007/978-81-322-3739-6_3