Density Functional Quantum Computations to Investigate the Physical Prospects of Lead-Free Chloro-Perovskites QAgCl3 (Q = K, Rb) for Optoelectronic Applications
In this study, a theoretical investigation employing the Wien2k package within DFT framework was conducted to inspect mechanical, structural, and optoelectronic properties of silver-based cubic chloro-perovskites QAgCl 3 . Stability of these compounds was confirmed by fitting optimized data to Birch...
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| Published in | Transactions on electrical and electronic materials Vol. 25; no. 3; pp. 327 - 339 |
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| Main Authors | , , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Seoul
The Korean Institute of Electrical and Electronic Material Engineers (KIEEME)
01.06.2024
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1229-7607 2092-7592 |
| DOI | 10.1007/s42341-024-00514-7 |
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| Abstract | In this study, a theoretical investigation employing the Wien2k package within DFT framework was conducted to inspect mechanical, structural, and optoelectronic properties of silver-based cubic chloro-perovskites QAgCl
3
. Stability of these compounds was confirmed by fitting optimized data to Birch Muranghan equation, enthalpy of formation and tolerance factor. The mBJ potential was utilized to compute band profiles, revealing semiconducting nature mainly from Ag d-states and Cl p-states. Born-Huang criteria confirmed mechanical stability, while other elastic parameters indicated ionic bonding, anisotropy, stiffness, ductility, fracture resistance, and bond-bending resistance. Optical study suggested suitability for practical optoelectronic devices, with a lack of absorbance in the visible region. These outcomes offer a platform for further experimental and theoretical research. |
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| AbstractList | In this study, a theoretical investigation employing the Wien2k package within DFT framework was conducted to inspect mechanical, structural, and optoelectronic properties of silver-based cubic chloro-perovskites QAgCl
3
. Stability of these compounds was confirmed by fitting optimized data to Birch Muranghan equation, enthalpy of formation and tolerance factor. The mBJ potential was utilized to compute band profiles, revealing semiconducting nature mainly from Ag d-states and Cl p-states. Born-Huang criteria confirmed mechanical stability, while other elastic parameters indicated ionic bonding, anisotropy, stiffness, ductility, fracture resistance, and bond-bending resistance. Optical study suggested suitability for practical optoelectronic devices, with a lack of absorbance in the visible region. These outcomes offer a platform for further experimental and theoretical research. |
| Author | Tariq, Saad Ullah, Saeed Hasb Elkhalig, Mohamed Musa Saad Batoo, Khalid Mujasam Ghani, Muhammad Usman Abbas, Munawar Gul, Uzma Rahman, Nasir Husain, Mudasser Hussain, Sajjad |
| Author_xml | – sequence: 1 givenname: Saeed surname: Ullah fullname: Ullah, Saeed email: saeedullah.phy@gmial.com organization: Institute of Physics, Gomal University, Department of Physics, University of Buner – sequence: 2 givenname: Munawar surname: Abbas fullname: Abbas, Munawar organization: Institute of Physics, Gomal University – sequence: 3 givenname: Saad orcidid: 0000-0002-0744-4953 surname: Tariq fullname: Tariq, Saad email: saadigi@hotmail.com organization: Department of Physics, Faculty of Sciences and Technology, University of Central Punjab – sequence: 4 givenname: Khalid Mujasam surname: Batoo fullname: Batoo, Khalid Mujasam organization: College of Science, King Saud University – sequence: 5 givenname: Nasir surname: Rahman fullname: Rahman, Nasir organization: Department of Physics, University of Lakki Marwat – sequence: 6 givenname: Uzma surname: Gul fullname: Gul, Uzma organization: Institute of Physics, Gomal University – sequence: 7 givenname: Mudasser surname: Husain fullname: Husain, Mudasser organization: Department of Physics, University of Lakki Marwat – sequence: 8 givenname: Sajjad surname: Hussain fullname: Hussain, Sajjad organization: Hybrid Materials Center (HMC), Sejong University, Department of Nanotechnology and Advanced Materials Engineering, Sejong University – sequence: 9 givenname: Mohamed Musa Saad surname: Hasb Elkhalig fullname: Hasb Elkhalig, Mohamed Musa Saad organization: Department of Physics, College of Science and Arts in Al-Muthnib, Qassim University – sequence: 10 givenname: Muhammad Usman surname: Ghani fullname: Ghani, Muhammad Usman organization: Department of Physics and Astronomy, Texas Tech University |
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| Title | Density Functional Quantum Computations to Investigate the Physical Prospects of Lead-Free Chloro-Perovskites QAgCl3 (Q = K, Rb) for Optoelectronic Applications |
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