Studies on Optoelectronic and Transport Properties of XSnBr<sub>3</sub> (X = Rb/Cs): A DFT Insight
Modern manufacturing is aiming for products that are readily available, environmentally sustainable, and energy efficient. This paper delves into the exploration of compounds meeting these criteria. Specifically, we investigate the structural, elastic, optoelectronic, and transport properties of XSn...
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MDPI AG
2023-09-01
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| Online Access: | https://www.mdpi.com/2073-4352/13/10/1437 |
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| author | Debidatta Behera Boumaza Akila Sanat Kumar Mukherjee Tesfaye Abebe Geleta Ahmed Shaker Mostafa M. Salah |
| author_facet | Debidatta Behera Boumaza Akila Sanat Kumar Mukherjee Tesfaye Abebe Geleta Ahmed Shaker Mostafa M. Salah |
| author_sort | Debidatta Behera |
| collection | DOAJ |
| description | Modern manufacturing is aiming for products that are readily available, environmentally sustainable, and energy efficient. This paper delves into the exploration of compounds meeting these criteria. Specifically, we investigate the structural, elastic, optoelectronic, and transport properties of XSnBr<sub>3</sub> (X = Rb/Cs) compounds utilizing the full-potential linearized augmented plane wave program (FP LAPW), a component of Wien2K software. Structural optimization is carried out through the generalized gradient approximation (GGA) approach, yielding lattice constants consistent with preceding numerical and experimental studies. The explored XSnBr<sub>3</sub> (X = Rb/Cs) materials exhibit ductility and mechanical stability. Notably, XSnBr<sub>3</sub> (X = Rb/Cs) displays a direct bandgap, signifying its semiconducting nature. The bandgap values, as determined by the modified Becke–Johnson (mBJ) approach, stand at 2.07 eV for X = Rb and 2.14 eV for XSnBr<sub>3</sub> (X = Rb/Cs). Furthermore, utilizing the BoltzTraP software’s transport feature, we investigate thermoelectric properties. Remarkably, XSnBr<sub>3</sub> (X = Rb/Cs) demonstrates impressive figures of merit (ZT) at room temperature, implying its potential to serve as a material for highly efficient thermoelectric devices. This research holds promise for contributing to the development of environmentally friendly and energy-efficient technologies. |
| first_indexed | 2024-03-10T21:19:14Z |
| format | Article |
| id | doaj.art-14cf79b580fb4b28baee2a37a12c1644 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T21:19:14Z |
| publishDate | 2023-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-14cf79b580fb4b28baee2a37a12c16442023-11-19T16:09:13ZengMDPI AGCrystals2073-43522023-09-011310143710.3390/cryst13101437Studies on Optoelectronic and Transport Properties of XSnBr<sub>3</sub> (X = Rb/Cs): A DFT InsightDebidatta Behera0Boumaza Akila1Sanat Kumar Mukherjee2Tesfaye Abebe Geleta3Ahmed Shaker4Mostafa M. Salah5Department of Physics, Birla Institute of Technology, Mesra, Ranchi 835215, IndiaRadiation Physics Laboratory (LPR), Department of Physics, Faculty of Sciences, Badji Mokhtar University, BP 12, Annaba 23000, AlgeriaDepartment of Physics, Birla Institute of Technology, Mesra, Ranchi 835215, IndiaGraduate Institute of Applied Science and Technology, National Taiwan University of Science and Technology, Taipei 10607, TaiwanEngineering Physics and Mathematics Department, Faculty of Engineering, Ain Shams University, Cairo 11517, EgyptElectrical Engineering Department, Future University in Egypt, Cairo 11835, EgyptModern manufacturing is aiming for products that are readily available, environmentally sustainable, and energy efficient. This paper delves into the exploration of compounds meeting these criteria. Specifically, we investigate the structural, elastic, optoelectronic, and transport properties of XSnBr<sub>3</sub> (X = Rb/Cs) compounds utilizing the full-potential linearized augmented plane wave program (FP LAPW), a component of Wien2K software. Structural optimization is carried out through the generalized gradient approximation (GGA) approach, yielding lattice constants consistent with preceding numerical and experimental studies. The explored XSnBr<sub>3</sub> (X = Rb/Cs) materials exhibit ductility and mechanical stability. Notably, XSnBr<sub>3</sub> (X = Rb/Cs) displays a direct bandgap, signifying its semiconducting nature. The bandgap values, as determined by the modified Becke–Johnson (mBJ) approach, stand at 2.07 eV for X = Rb and 2.14 eV for XSnBr<sub>3</sub> (X = Rb/Cs). Furthermore, utilizing the BoltzTraP software’s transport feature, we investigate thermoelectric properties. Remarkably, XSnBr<sub>3</sub> (X = Rb/Cs) demonstrates impressive figures of merit (ZT) at room temperature, implying its potential to serve as a material for highly efficient thermoelectric devices. This research holds promise for contributing to the development of environmentally friendly and energy-efficient technologies.https://www.mdpi.com/2073-4352/13/10/1437density functional theory (DFT)perovskitesPoisson ratiooptical propertiesthermoelectric |
| spellingShingle | Debidatta Behera Boumaza Akila Sanat Kumar Mukherjee Tesfaye Abebe Geleta Ahmed Shaker Mostafa M. Salah Studies on Optoelectronic and Transport Properties of XSnBr<sub>3</sub> (X = Rb/Cs): A DFT Insight Crystals density functional theory (DFT) perovskites Poisson ratio optical properties thermoelectric |
| title | Studies on Optoelectronic and Transport Properties of XSnBr<sub>3</sub> (X = Rb/Cs): A DFT Insight |
| title_full | Studies on Optoelectronic and Transport Properties of XSnBr<sub>3</sub> (X = Rb/Cs): A DFT Insight |
| title_fullStr | Studies on Optoelectronic and Transport Properties of XSnBr<sub>3</sub> (X = Rb/Cs): A DFT Insight |
| title_full_unstemmed | Studies on Optoelectronic and Transport Properties of XSnBr<sub>3</sub> (X = Rb/Cs): A DFT Insight |
| title_short | Studies on Optoelectronic and Transport Properties of XSnBr<sub>3</sub> (X = Rb/Cs): A DFT Insight |
| title_sort | studies on optoelectronic and transport properties of xsnbr sub 3 sub x rb cs a dft insight |
| topic | density functional theory (DFT) perovskites Poisson ratio optical properties thermoelectric |
| url | https://www.mdpi.com/2073-4352/13/10/1437 |
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