First-Principles Calculations to Investigate the Refractive Index and Optical Dielectric Constant of Na3SbX4 (X = S, Se) Ternary Chalcogenides
Corresponding Author
Y. Al-Douri
University Research Center, Cihan University Sulaimaniya, Sulaymaniyah 46002, Iraq
Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603 Kuala Lumpur, Malaysia
Department of Mechatronics Engineering, Faculty of Engineering and Natural Sciences, Bahcesehir University, 34349 Besiktas, Istanbul, Turkey
Search for more papers by this authorM. Ameri
Laboratoire Physico-Chimie des Matériaux Avancés (LPCMA), Université Djilali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algeria
Search for more papers by this authorA. Bouhemadou
Laboratory for Developing New Materials and Their Characterization, University of Setif 1, 19000 Setif, Algeria
Search for more papers by this authorKhalid M. Batoo
King Abdullah Institute for Nanotechnology, King Saud University, P.O. Box 2455, Riyadh 1145, Kingdom of Saudi Arabia
Search for more papers by this authorCorresponding Author
Y. Al-Douri
University Research Center, Cihan University Sulaimaniya, Sulaymaniyah 46002, Iraq
Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603 Kuala Lumpur, Malaysia
Department of Mechatronics Engineering, Faculty of Engineering and Natural Sciences, Bahcesehir University, 34349 Besiktas, Istanbul, Turkey
Search for more papers by this authorM. Ameri
Laboratoire Physico-Chimie des Matériaux Avancés (LPCMA), Université Djilali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algeria
Search for more papers by this authorA. Bouhemadou
Laboratory for Developing New Materials and Their Characterization, University of Setif 1, 19000 Setif, Algeria
Search for more papers by this authorKhalid M. Batoo
King Abdullah Institute for Nanotechnology, King Saud University, P.O. Box 2455, Riyadh 1145, Kingdom of Saudi Arabia
Search for more papers by this authorAbstract
Ternary chalcogenides are promising candidate for visible light absorber as they have excellent optoelectronic properties. The ternary chalcogenides Na3SbX4 (X = S, Se) are investigated by using first-principles calculations based on density functional theory (DFT). These chalcogenides have direct bandgap. The upper valence bands are predominantly composed of S or Se p-orbitals and lower conduction bands consist of hybridization between Sb and S or Se p-orbitals electrons. The optical absorption is investigated by calculating dielectric functions, refractive index, and optical dielectric constant. Our results of electronic and optical properties suggest potential of superionic conductors and energy storage applications.
Conflict of Interest
The authors declare no conflict of interest.
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