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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References
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 407:3364–3370
Wang WC, Yang WJ, Chen R et al (2012) Investigation of band offsets of interface BiOCl:Bi2WO6 a first-principles study. Phys Chem Chem Phys 14:2450–2454
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 61:180–184
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 16:21349–21355
Huang WL (2008) Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations. J Comput Chem 12:1882–1891
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
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 407:4416–4424
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Gondal, M.A., Xiaofeng, C., Dastageer, M.A. (2017). Band Structure, Band Energy, and Density of States. In: Novel Bismuth-Oxyhalide-Based Materials and their Applications. Advanced Structured Materials, vol 76. Springer, New Delhi. https://doi.org/10.1007/978-81-322-3739-6_3
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DOI: https://doi.org/10.1007/978-81-322-3739-6_3
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Publisher Name: Springer, New Delhi
Print ISBN: 978-81-322-3737-2
Online ISBN: 978-81-322-3739-6
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