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A comparative study of structural, electronic and optical properties of cubic \(\hbox {CsPbI}_{3}\): bulk and surface

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Abstract

In order to acquire a reasonable description of the structural, electronic and optical properties of the perovskite compound \(\hbox {CsPbI}_{3}\), first principle calculations have been computed by density functional theory implemented in the WIEN2k code. The calculations are presented within PBE-sol for exchange correlation functions coupled with modified-Becke–Johnson (mBJ) exchange potential. The (001) surfaces of \(\hbox {CsPbI}_{3}\) for varying thicknesses have been constructed using the Structeditor program implemented in the WIEN2k code. The lattice constant, band gap and DOS have been computed. The \(\hbox {CsPbI}_{3}\) bulk and surface exhibit a direct band gap located at the R symmetry point of the Brillouin zone. The band gap approaches experimental values when the exchange correlation function is coupled with mBJ. The optical properties of \(\hbox {CsPbI}_{3}\) were computed in terms of dielectric properties, refractive index, extinction coefficient, absorption coefficient, conductivity, reflectivity and energy loss. The direct band gap nature and high-absorption power of the surfaces of \(\hbox {CsPbI}_{3}\) in the (001) direction in the infrared, visible and ultraviolet energy range make it suitable for use in optical and optoelectronic devices.

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Acknowledgements

This work was supported by UGC DSA and DST-FIST schemes of the Department of Physics, Mohanlal Sukhadia University, Udaipur, Rajasthan, India. Kumavat Soni acknowledges UGC NET-Junior Research Fellowship, Aarti Rani Chandra and Rakesh Jain acknowledge financial support from DST-SERB Project, UGC-BSR fellowship, respectively.

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Authors and Affiliations

  1. Department of Physics, Mohanlal Sukhadia University, Udaipur, 313001, India

    Kumavat Soni, N Lakshmi, Aarti Rani Chandra & Rakesh Jain

  2. Department of Physics, Geetanjali Institute of Technical Studies, Udaipur, 302132, India

    Vishal Jain

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  1. Kumavat Soni
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  2. N Lakshmi
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  3. Vishal Jain
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Correspondence to N Lakshmi.

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Soni, K., Lakshmi, N., Jain, V. et al. A comparative study of structural, electronic and optical properties of cubic \(\hbox {CsPbI}_{3}\): bulk and surface. Bull Mater Sci 42, 275 (2019). https://doi.org/10.1007/s12034-019-1954-6

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  • DOI: https://doi.org/10.1007/s12034-019-1954-6

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