Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> Perovskites
The structural, electronic, and optical properties of inorganic CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> compounds were investigated using the full-potential linear augmented-plane wave (FP-LAPW) scheme with a generalized gradient approximation (GGA). Perde...
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MDPI AG
2020-04-01
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| author | Hamid M. Ghaithan Zeyad A. Alahmed Andreas Lyras Saif M. H. Qaid Abdullah S. Aldwayyan |
| author_facet | Hamid M. Ghaithan Zeyad A. Alahmed Andreas Lyras Saif M. H. Qaid Abdullah S. Aldwayyan |
| author_sort | Hamid M. Ghaithan |
| collection | DOAJ |
| description | The structural, electronic, and optical properties of inorganic CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> 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(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> 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 (E<sub>g</sub>) 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(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> perovskite could be used in optical and optoelectronic devices by partly replacing iodide with bromide. |
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| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T20:13:00Z |
| publishDate | 2020-04-01 |
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| series | Crystals |
| spelling | doaj.art-fa1b68a418e240b1a683a11a5ffc59932023-11-19T22:49:37ZengMDPI AGCrystals2073-43522020-04-0110534210.3390/cryst10050342Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> PerovskitesHamid M. Ghaithan0Zeyad A. Alahmed1Andreas Lyras2Saif M. H. Qaid3Abdullah S. Aldwayyan4Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaPhysics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaPhysics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaPhysics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaPhysics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaThe structural, electronic, and optical properties of inorganic CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> 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(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> 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 (E<sub>g</sub>) 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(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> perovskite could be used in optical and optoelectronic devices by partly replacing iodide with bromide.https://www.mdpi.com/2073-4352/10/5/342CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> perovskitePBE-GGA and mBJ-GGAfold2Blochelectronic and optical properties |
| spellingShingle | Hamid M. Ghaithan Zeyad A. Alahmed Andreas Lyras Saif M. H. Qaid Abdullah S. Aldwayyan Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> Perovskites Crystals CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> perovskite PBE-GGA and mBJ-GGA fold2Bloch electronic and optical properties |
| title | Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> Perovskites |
| title_full | Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> Perovskites |
| title_fullStr | Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> Perovskites |
| title_full_unstemmed | Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> Perovskites |
| title_short | Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> Perovskites |
| title_sort | computational investigation of the folded and unfolded band structure and structural and optical properties of cspb i sub 1 x sub br sub x sub sub 3 sub perovskites |
| topic | CsPb(I<sub>1−x</sub>Br<sub>x</sub>)<sub>3</sub> perovskite PBE-GGA and mBJ-GGA fold2Bloch electronic and optical properties |
| url | https://www.mdpi.com/2073-4352/10/5/342 |
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