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Article

Density Functional Theory Unveils the Secrets of SiAuF3 and SiCuF3: Exploring Their Striking Structural, Electronic, Elastic, and Optical Properties

by
Fekhra Hedhili
1,2,
Hukam Khan
3,
Furqan Ullah
3,
Mohammad Sohail
3,*,
Rajwali Khan
3,
Omar H. Alsalmi
4,
Hussein Alrobei
5,
Khamael M. Abualnaja
6,
Ghaida Alosaimi
6 and
Hissah Saedoon Albaqawi
1
1
Department of Physics, College of Science, University of Ha’il, P.O. Box 2440, Ha’il 81451, Saudi Arabia
2
Department of Physics, Faculty of Science, Al Manar University, 1060 Tunis, Tunisia
3
Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Khyber Pakhtunkhwa, Pakistan
4
Physics Department, Faculty of Applied Science, Umm AL-Qura University, Makkah 24382, Saudi Arabia
5
Department of Mechanical Engineering, College of Engineering, Prince Sattam bin Abdul Aziz University, Al-Kharj 11942, Saudi Arabia
6
Department of Chemistry, College of Science, Taif University, Taif 21944, Saudi Arabia
*
Author to whom correspondence should be addressed.
Molecules 2024, 29(5), 961; https://doi.org/10.3390/molecules29050961
Submission received: 4 December 2023 / Revised: 5 January 2024 / Accepted: 7 January 2024 / Published: 22 February 2024
(This article belongs to the Special Issue Advanced Optoelectronic Materials with Outstanding Chemical and Physical Properties: Design, Characterization and Applications)
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Abstract

In the quest for advanced materials with diverse applications in optoelectronics and energy storage, we delve into the fascinating world of halide perovskites, focusing on SiAuF3 and SiCuF3. Employing density functional theory (DFT) as our guiding light, we conduct a comprehensive comparative study of these two compounds, unearthing their unique structural, electronic, elastic, and optical attributes. Structurally, SiAuF3 and SiCuF3 reveal their cubic nature, with SiCuF3 demonstrating superior stability and a higher bulk modulus. Electronic investigations shed light on their metallic behavior, with Fermi energy levels marking the boundary between valence and conduction bands. The band structures and density of states provide deeper insights into the contributions of electronic states in both compounds. Elastic properties unveil the mechanical stability of these materials, with SiCuF3 exhibiting increased anisotropy compared to SiAuF3. Our analysis of optical properties unravels distinct characteristics. SiCuF3 boasts a higher refractive index at lower energies, indicating enhanced transparency in specific ranges, while SiAuF3 exhibits heightened reflectivity in select energy intervals. Further, both compounds exhibit remarkable absorption coefficients, showcasing their ability to absorb light at defined energy thresholds. The energy loss function (ELF) analysis uncovers differential absorption behavior, with SiAuF3 absorbing maximum energy at 6.9 eV and SiCuF3 at 7.2 eV. Our study not only enriches the fundamental understanding of SiAuF3 and SiCuF3 but also illuminates their potential in optoelectronic applications. These findings open doors to innovative technologies harnessing the distinctive qualities of these halide perovskite materials. As researchers seek materials that push the boundaries of optoelectronics and energy storage, SiAuF3 and SiCuF3 stand out as promising candidates, ready to shape the future of these fields.
Keywords: fluoride perovskite; density functional theory; electronic properties; structural properties; optic behaviors fluoride perovskite; density functional theory; electronic properties; structural properties; optic behaviors

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MDPI and ACS Style

Hedhili, F.; Khan, H.; Ullah, F.; Sohail, M.; Khan, R.; Alsalmi, O.H.; Alrobei, H.; Abualnaja, K.M.; Alosaimi, G.; Albaqawi, H.S. Density Functional Theory Unveils the Secrets of SiAuF3 and SiCuF3: Exploring Their Striking Structural, Electronic, Elastic, and Optical Properties. Molecules 2024, 29, 961. https://doi.org/10.3390/molecules29050961

AMA Style

Hedhili F, Khan H, Ullah F, Sohail M, Khan R, Alsalmi OH, Alrobei H, Abualnaja KM, Alosaimi G, Albaqawi HS. Density Functional Theory Unveils the Secrets of SiAuF3 and SiCuF3: Exploring Their Striking Structural, Electronic, Elastic, and Optical Properties. Molecules. 2024; 29(5):961. https://doi.org/10.3390/molecules29050961

Chicago/Turabian Style

Hedhili, Fekhra, Hukam Khan, Furqan Ullah, Mohammad Sohail, Rajwali Khan, Omar H. Alsalmi, Hussein Alrobei, Khamael M. Abualnaja, Ghaida Alosaimi, and Hissah Saedoon Albaqawi. 2024. "Density Functional Theory Unveils the Secrets of SiAuF3 and SiCuF3: Exploring Their Striking Structural, Electronic, Elastic, and Optical Properties" Molecules 29, no. 5: 961. https://doi.org/10.3390/molecules29050961

APA Style

Hedhili, F., Khan, H., Ullah, F., Sohail, M., Khan, R., Alsalmi, O. H., Alrobei, H., Abualnaja, K. M., Alosaimi, G., & Albaqawi, H. S. (2024). Density Functional Theory Unveils the Secrets of SiAuF3 and SiCuF3: Exploring Their Striking Structural, Electronic, Elastic, and Optical Properties. Molecules, 29(5), 961. https://doi.org/10.3390/molecules29050961

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