First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF3 (X = Ru, Os)
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
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First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF3 (X = Ru, Os)
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| Автор |
Al-Humaidi, J. Y.
Iqbal, J. Abdullah, N. Khan, N. U. Rasool, S. Algahtani, A. Tirth, V. Rahman, A. U. Abdullaeva, B. S. Refat, M. S. Aslam, M. Zaman, A. |
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2-DIMENSIONAL WORDS
COMBINATORIAL COMPLEXITY CYLINDRIC WORDS DEJEAN'S CONJECTURE PANSIOT WORDS THRESHOLD LANGUAGES |
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The need for new and better semiconductor materials for use in renewable energy devices motivates us to study KRuF3 and KOsF3 fluoride materials. In the present work, we computationally studied these materials and elaborate their varied properties comprehensively with the assistance of density functional theory-based techniques. To find the structural stability of these under-consideration materials, we employed the Birch-Murnaghan fit, while their electronic characteristics were determined with the usage of modified potential of Becke-Johnson. During the study, it became evident from the band-structure results of the KRuF3 and KOsF3 materials that both present an indirect semiconductor nature having the band gap values of 2.1 and 1.7 eV, respectively. For both the studied materials, the three essential elastic constants were determined first, which were further used to evaluate all the mechanical parameters of the studied materials. From the calculated values of Pugh’s ratio and Poisson’s ratio for the KRuF3 and KOsF3 materials, both were verified to procure the nature of ductility. During the study, we concluded from the results of absorption coefficient and optical conduction in the UV energy range that both the studied materials proved their ability for utilization in the numerous future optoelectronic devices. © 2023 The Authors. Published by American Chemical Society
PNURSP2023R24; Princess Nourah Bint Abdulrahman University, PNU; Deanship of Scientific Research, King Khalid University: 61421, RGP.2/498/44 The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University Abha 61421, Asir, Kingdom of Saudi Arabia for funding this work through the Large Groups Project under grant number RGP.2/498/44. Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2023R24), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia. |
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| Дата |
2024-04-05T16:33:09Z
2024-04-05T16:33:09Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Al-Humaidi, JY, Iqbal, J, Abdullah, T, Khan, NU, Rasool, S, Algahtani, A, Tirth, V, Rahman, AU, Abdullaeva, BS, Refat, MS, Aslam, M & Zaman, A 2023, 'First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF3 (X = Ru, Os)', ACS Omega, Том. 8, № 37, стр. 33622-33628. https://doi.org/10.1021/acsomega.3c03810
Al-Humaidi, J. Y., Iqbal, J., Abdullah, T., Khan, N. U., Rasool, S., Algahtani, A., Tirth, V., Rahman, A. U., Abdullaeva, B. S., Refat, M. S., Aslam, M., & Zaman, A. (2023). First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF3 (X = Ru, Os). ACS Omega, 8(37), 33622-33628. https://doi.org/10.1021/acsomega.3c03810 2470-1343 Final All Open Access, Gold, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85172447845&doi=10.1021%2facsomega.3c03810&partnerID=40&md5=0902a53edab707e96f5428ad142fb0cb https://doi.org/10.1021/acsomega.3c03810 http://elar.urfu.ru/handle/10995/130806 10.1021/acsomega.3c03810 85172447845 001061756700001 |
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en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by-nc-nd https://creativecommons.org/licenses/by-nc-nd/4.0/ |
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| Формат |
application/pdf
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| Издатель |
American Chemical Society
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| Источник |
ACS Omega
ACS Omega |
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