Investigation of the photovoltaic properties of BaHf1-xZrxS3 (x≤1) chalcogenide perovskites using first principles calculations. (June 2021)

• Record Type: Journal Article
• Authors: Chami, R.; Lekdadri, A.; Omari, L.H.; Hlil, E.K.; Chafi, M.
• Is Part Of: Materials today energy. Volume 20(2021)
• Publication Date: 2021-06
• Subjects: Alloys -- Perovskite solar cells -- Zirconium hafnium sulfide -- Optical absorption -- SLME -- The density functional theory; Energy development -- Periodicals; Energy industries -- Periodicals; Power resources -- Periodicals; Energy policy -- Periodicals; Energy development; Energy industries; Energy policy; Power resources; Electronic journals; Periodicals; 621.042
• DOI: 10.1016/j.mtener.2021.100689
• Languages: English
• ISSNs: 2468-6069

Abstract

Abstract: Electronic, optical, and photovoltaic properties of BaHf1-x Zrx S3 ( x = 0.00, 0.25, 0.50, 0.75, and 1.00) alloys were evaluated using first principles calculations via the density functional theory. The exchange-correlation potential is treated with generalized gradient approximation. Additionally, the Tran–Blaha modified Becke–Johnson exchange potential is employed, because it gives very accurate results of the band gap in solids. The band structure calculations reveal that these compounds exhibit a semiconductor behavior with a small band gap ( E g < 2 eV). To investigate the optical transitions in these compounds, the real and imaginary parts of the dielectric function are examined. The coefficient absorption (α) is calculated and discussed as well. We found a remarkable α exceeding 10 5 cm −1 near E g, which is suitable for the absorption of visible light. To exploit the high photo-absorptivity and evaluate the photovoltaic performance of these alloys, the power conversion efficiency is computed using the spectroscopic limited maximum efficiency method. Our predicted alloys have the characteristics required for photovoltaic applications with a maximum photovoltaic efficiency ( η) between 22.22% and 30.09% for thickness L = 500 nm. Particularly, BaHf0 . 75 Zr0 ·25 S3 reveals a performance comparable to that of the best-known photovoltaic materials such as CH3 NH3 PbI3 . Graphical abstract: Image 1 Highlights: Photovoltaic properties of BaHf1-x Zrx S3 (x≤1) alloys are successfully studied. BaHf1-x Zrx S3 (x≤1) alloys possess a band gap of <2 eV. The investigated alloys show a strong absorption coefficient in the visible range. All theoretical solar cell parameters are presented.