Exploring the role of Germanium on the optoelectronic and thermoelectric response in making ductile lead-free perovskite halide using DFT
The structural instability observed owing to Sn ^2+ and the toxic effects of lead has prohibited the commercial use of all inorganic CsPb _1-x Sn _x Br _3 for optoelectronic memory device applications. In this work, we have inspected the structural, mechanical, electronic, optical, and thermoelectri...
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IOP Publishing
2024-01-01
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| Online Access: | https://doi.org/10.1088/2053-1591/ad9db9 |
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| author | Umair Mumtaz Saira Kiran Sarfraz Ahmad Fayyaz Hussain Syed Awais Rouf R M A Khalil Manawwer Alam Rizwan Wahab Muhammad Fahad Ehsan |
| author_facet | Umair Mumtaz Saira Kiran Sarfraz Ahmad Fayyaz Hussain Syed Awais Rouf R M A Khalil Manawwer Alam Rizwan Wahab Muhammad Fahad Ehsan |
| author_sort | Umair Mumtaz |
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| description | The structural instability observed owing to Sn ^2+ and the toxic effects of lead has prohibited the commercial use of all inorganic CsPb _1-x Sn _x Br _3 for optoelectronic memory device applications. In this work, we have inspected the structural, mechanical, electronic, optical, and thermoelectric response of all inorganic halide perovskite CsPb _1-x Ge _x Br _3 (x = 0, 0.25, 0.50, 0.75, 1) to overcome the stability and toxicity of this optoelectronic resistive switching material using the full-potential linearized augmented-plane wave (FP-LAPW) method grounded on density functional theory (DFT). Tran–Blaha-modified Becky-Johnson (TB-mBJ) approximation is used for the self-consistent field (SCF) calculations of considered halide perovskite CsPb _1-x Ge _x Br _3 . It is clear from the band structure that all compounds are semiconductors in nature. Moreover, the bandgap decreased with the increase in the concentration of Germanium (Ge) causing the bandgap tuning. The overall absorption of incident radiations increased and energy loss decreased with the increase in doping concentration, especially in the visible region. The thermoelectric properties have also been studied by using the BoltzTraP2 code. All the results computed physical properties confirmed the feasibility of these all-inorganic materials for their use in the fabrication of ductile, optical resistive switching memory RRAM devices. |
| format | Article |
| id | doaj-art-af8b7cbe1890476e8ed81ce5d75a88ad |
| institution | Kabale University |
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| language | English |
| publishDate | 2024-01-01 |
| publisher | IOP Publishing |
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| spelling | doaj-art-af8b7cbe1890476e8ed81ce5d75a88ad2024-12-20T16:58:15ZengIOP PublishingMaterials Research Express2053-15912024-01-01111212550610.1088/2053-1591/ad9db9Exploring the role of Germanium on the optoelectronic and thermoelectric response in making ductile lead-free perovskite halide using DFTUmair Mumtaz0https://orcid.org/0000-0002-9447-3217Saira Kiran1Sarfraz Ahmad2Fayyaz Hussain3https://orcid.org/0000-0002-9490-9631Syed Awais Rouf4https://orcid.org/0000-0002-8508-2572R M A Khalil5Manawwer Alam6https://orcid.org/0000-0001-9540-8532Rizwan Wahab7Muhammad Fahad Ehsan8Nottingham Ningbo China Beacons of Excellence Research and Innovation Institute, University of Nottingham Ningbo China (UNNC) , Ningbo, People’s Republic of ChinaInstitute of Physics, The Islamia University of Bahawalpur , 63100, PakistanInstitute of Physics, The Islamia University of Bahawalpur , 63100, PakistanMaterials Simulation Research laboratory, Institute of Physics, Bahauddin Zakariya University , Multan, PakistanDepartment of Physics, Division of Science and Technology, University of Education , Lahore, 54770, PakistanMaterials Simulation Research laboratory, Institute of Physics, Bahauddin Zakariya University , Multan, PakistanDepartment of Chemistry, King Saud University , Riyadh, 11451, Saudi ArabiaZoology Department, College of Science, King Saud University , Riyadh, 11451, Saudi ArabiaDepartment of Civil and Environmental Engineering, Northeastern University , Boston 02115, MA, United States of AmericaThe structural instability observed owing to Sn ^2+ and the toxic effects of lead has prohibited the commercial use of all inorganic CsPb _1-x Sn _x Br _3 for optoelectronic memory device applications. In this work, we have inspected the structural, mechanical, electronic, optical, and thermoelectric response of all inorganic halide perovskite CsPb _1-x Ge _x Br _3 (x = 0, 0.25, 0.50, 0.75, 1) to overcome the stability and toxicity of this optoelectronic resistive switching material using the full-potential linearized augmented-plane wave (FP-LAPW) method grounded on density functional theory (DFT). Tran–Blaha-modified Becky-Johnson (TB-mBJ) approximation is used for the self-consistent field (SCF) calculations of considered halide perovskite CsPb _1-x Ge _x Br _3 . It is clear from the band structure that all compounds are semiconductors in nature. Moreover, the bandgap decreased with the increase in the concentration of Germanium (Ge) causing the bandgap tuning. The overall absorption of incident radiations increased and energy loss decreased with the increase in doping concentration, especially in the visible region. The thermoelectric properties have also been studied by using the BoltzTraP2 code. All the results computed physical properties confirmed the feasibility of these all-inorganic materials for their use in the fabrication of ductile, optical resistive switching memory RRAM devices.https://doi.org/10.1088/2053-1591/ad9db9metal halide perovskiteslead-free perovskitesTB-mBJ approximationoptoelectronic memory devicesRRAM |
| spellingShingle | Umair Mumtaz Saira Kiran Sarfraz Ahmad Fayyaz Hussain Syed Awais Rouf R M A Khalil Manawwer Alam Rizwan Wahab Muhammad Fahad Ehsan Exploring the role of Germanium on the optoelectronic and thermoelectric response in making ductile lead-free perovskite halide using DFT Materials Research Express metal halide perovskites lead-free perovskites TB-mBJ approximation optoelectronic memory devices RRAM |
| title | Exploring the role of Germanium on the optoelectronic and thermoelectric response in making ductile lead-free perovskite halide using DFT |
| title_full | Exploring the role of Germanium on the optoelectronic and thermoelectric response in making ductile lead-free perovskite halide using DFT |
| title_fullStr | Exploring the role of Germanium on the optoelectronic and thermoelectric response in making ductile lead-free perovskite halide using DFT |
| title_full_unstemmed | Exploring the role of Germanium on the optoelectronic and thermoelectric response in making ductile lead-free perovskite halide using DFT |
| title_short | Exploring the role of Germanium on the optoelectronic and thermoelectric response in making ductile lead-free perovskite halide using DFT |
| title_sort | exploring the role of germanium on the optoelectronic and thermoelectric response in making ductile lead free perovskite halide using dft |
| topic | metal halide perovskites lead-free perovskites TB-mBJ approximation optoelectronic memory devices RRAM |
| url | https://doi.org/10.1088/2053-1591/ad9db9 |
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