Physical properties of perovskite SrHfO3 compound doped with S for photovoltaic applications: the ab initio study

• Published in: Applied physics. A, Materials science & processing Materials science & processing, 2020, Vol.126 (10), Article 800
• Main Authors: Zitouni, H., Tahiri, N., El Bounagui, O., Ez-Zahraouy, H.
• Format: Article
• Language: English
• Subjects: Applied physics; Characterization and Evaluation of Materials; Condensed Matter Physics; Density functional theory; Energy gap; Machines; Manufacturing; Materials science; Nanotechnology; Optical and Electronic Materials; Optical properties; Perovskites; Physical properties; Physics; Physics and Astronomy; Processes; Surfaces and Interfaces; Thin Films
• ISSN: 0947-8396; 1432-0630
• DOI: 10.1007/s00339-020-03987-4

The perovskite type oxide SrHfO 3 had a huge scientist interest for the past few years thanks to its properties, which allowed it to be applied in different area, in our case we focused on the photovoltaic field application and it is known that this technology has been based on the use of semiconductors with a specific gap value since its birth, which indicates that the gap value is an important element who influences on the efficiency of panels. The aim of our work is based on reducing the gap value by applying different percentage of doping SrHfO 3– x S x ( x  = 0%, 8% and 16%) and the determination of electronic and optical properties of all percentage of S using density functional theory (DFT). As a result we reduced the gap value from 5.60 eV corresponding to 0% of S to 2.09 eV corresponding to 16% of S and the band gap is changed from an indirect band gap equivalent to 0% of S to a direct band gap for 8% and 16% of S.