Bi-doped Sb2S3 for low effective mass and optimized optical properties

Ming-Hui Shang; Jing Zhang; Shihao Wei; Yuejin Zhu; Lin Wang; Huilin Hou; Yulian Wu; Takashi Fujikawa; Nobuo Ueno

doi:10.1039/C6TC00513F

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Bi-doped Sb₂S₃ for low effective mass and optimized optical properties†

Ming-Hui Shang,‡*^ab Jing Zhang,‡^c Shihao Wei,^c Yuejin Zhu,^c Lin Wang,^a Huilin Hou,^a Yulian Wu,^a Takashi Fujikawa^b and Nobuo Ueno^b

Author affiliations

* Corresponding authors

^a Institute of Material, Ningbo University of Technology, 89 Cuibai Rd., Haishu, Ningbo 315016, China
E-mail: smh2875@hotmail.com

^b Graduate School of Advanced Integration Science, Chiba University, 1-33 Yayoi-cho, Inage, Chiba 263-8522, Japan

^c Faculty of Science, Ningbo University, 818 Fenghua Rd., Jiangbei, Ningbo 315211, China

Abstract

Crystal structures, electronic and optical properties of antimony sulfide (Sb₂S₃) doped by Bi substituting Sb were calculated using a first-principles approach. The effective masses of electrons and holes can be reduced via site-dependent Bi-incorporation, leading to variation of the band dispersion by tuning chemical bond lengths and bond angles. 1.25 at% Bi-doped Sb₂S₃ shows the optimized optical properties. These theoretical results are in good agreement with experimental observations.

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Article information

DOI: https://doi.org/10.1039/C6TC00513F
Article type: Paper
Submitted: 03 Feb 2016
Accepted: 19 Apr 2016
First published: 19 Apr 2016

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J. Mater. Chem. C, 2016,4, 5081-5090

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Bi-doped Sb₂S₃ for low effective mass and optimized optical properties

M. Shang, J. Zhang, S. Wei, Y. Zhu, L. Wang, H. Hou, Y. Wu, T. Fujikawa and N. Ueno, J. Mater. Chem. C, 2016, 4, 5081 DOI: 10.1039/C6TC00513F

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Journal of Materials Chemistry C