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Electronic properties of orthorhombic BaSn2S5 single crystal

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Abstract

A theoretical investigation of the electronic structure and linear optical properties of BaSn2S5 compound is performed using the full-potential linearized augmented plane wave based on the local density approximation (LDA), generalized gradient approximation (GGA), Engel–Vosko GGA and the modified Becke–Johnson (mBJ) to solve the exchange correlation potential. The calculated energy gaps obtained using these approximations are 1.42, 1.59, 2.03 and 2.32 eV respectively. The mBJ shows very close agreement with the experimental energy gap (2.35 eV). The bond lengths of Ba–S and Sn–S are calculated, which are in good agreement with the experimental values. Bonds between Ba and S atoms show ionic nature, while polar covalent bonds between Sn and S atoms are obtained. The optical properties are calculated and discussed in detail. Both calculated and experimental absorption coefficients are comparable to each other in the mid-IR region.

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Acknowledgments

This work was developed within the CENTEM Project, Reg. No. CZ.1.05/2.1.00/03.0088, cofunded by the ERDF as part of the Ministry of Education, Youth and Sports OP RDI program. MetaCentrum and the CERIT-SC under the program Centre CERIT Scientific Cloud, Reg. No. CZ.1.05/3.2.00/08.0144.

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Authors and Affiliations

  1. New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14, Pilsen, Czech Republic

    W. Khan & A. H. Reshak

  2. Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007, Kangar, Perlis, Malaysia

    A. H. Reshak

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  1. W. Khan
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  2. A. H. Reshak
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Correspondence to W. Khan.

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Khan, W., Reshak, A.H. Electronic properties of orthorhombic BaSn2S5 single crystal. Indian J Phys 89, 437–443 (2015). https://doi.org/10.1007/s12648-014-0605-4

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