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Open AccessArticle

Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I1−xBrx)3 Perovskites

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Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
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Physics Department, College of Education and linguistic, Amran University, Amran 2915, Yemen
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King Abdullah Institute for Nanotechnology, King Saud University, P.O. Box 2454, Riyadh 11451, Saudi Arabia
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K.A.CARE Energy Research and Innovation Center at Riyadh, P.O. Box 2022, Riyadh 11454, Saudi Arabia
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Authors to whom correspondence should be addressed.
Crystals 2020, 10(5), 342; https://doi.org/10.3390/cryst10050342
Received: 13 March 2020 / Revised: 17 April 2020 / Accepted: 20 April 2020 / Published: 27 April 2020
The structural, electronic, and optical properties of inorganic CsPb(I1−xBrx)3 compounds were investigated using the full-potential linear augmented-plane wave (FP-LAPW) scheme with a generalized gradient approximation (GGA). Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and modified Becke–Johnson GGA (mBJ-GGA) potentials were used to study the electronic and optical properties. The band gaps calculated using the mBJ-GGA method gave the best agreement with experimentally reported values. CsPb(I1−xBrx)3 compounds were wide and direct band gap semiconductors, with a band gap located at the M point. The spectral weight (SW) approach was used to unfold the band structure. By substituting iodide with bromide, an increase in the band gap energy (Eg) values of 0.30 and 0.55 eV, using PBE-GGA and mBJ-GGA potentials, respectively, was observed, whereas the optical property parameters, which were also investigated, demonstrated the reverse effect. The high absorption spectra in the ultraviolet−visible energy range demonstrated that CsPb(I1−xBrx)3 perovskite could be used in optical and optoelectronic devices by partly replacing iodide with bromide. View Full-Text
Keywords: CsPb(I1−xBrx)3 perovskite; PBE-GGA and mBJ-GGA; fold2Bloch; electronic and optical properties CsPb(I1−xBrx)3 perovskite; PBE-GGA and mBJ-GGA; fold2Bloch; electronic and optical properties
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Ghaithan, H.M.; Alahmed, Z.A.; Lyras, A.; Qaid, S.M.H.; Aldwayyan, A.S. Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I1−xBrx)3 Perovskites. Crystals 2020, 10, 342.

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