Physical properties of perovskite SrHfO 3 compound doped with S for photovoltaic applications: the ab initio study
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Physical properties of perovskite SrHfO3 compound doped with S for photovoltaic applications: the ab initio study H. Zitouni1 · N. Tahiri1 · O. El Bounagui2 · H. Ez‑Zahraouy1 Received: 13 July 2020 / Accepted: 10 September 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract The perovskite type oxide SrHfO3 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 SrHfO3–xSx (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. Keywords Perovskite SrHfO3 compound · Solar cells · Band gap energy · Optical properties
1 Introduction Mineral exploration was intense during the eighteenth and nineteenth centuries in the Ural Mountains in Russia. Which led to the appearance of numerous local mines. 1839 has experienced the discovered of CaTiO3 perovskite in the Akhmatov mine by A.B. Kemmerer and the German mineralogist, Gustav Rose, who first described it and named it after the Russian mineralogist Lev Aleksevich von Perovski [1, 2]. Since then, all structures analogous to C aTiO3 are described using the term perovskite. The oxide perovskite, with general chemical formula A BO3, have three distinct crystallographic sites. A is occupied by a cation, generally wider than the cation occupying the site B and the oxygen draws an octahedron around B. Another type of perovskite is the halide perovskite which has been intensively studied. Similar to oxides, the general formula of halide perovskite is ABX3. This time, site A is occupied by a monovalent cation, * N. Tahiri [email protected] 1
Laboratory of Condensed Matter and Interdisciplinary Sciences, Faculty of Sciences, Mohammed V University in Rabat, Rabat, Morocco
LPHE‑MS, Faculty of Sciences, Mohammed V University in Rabat, Rabat, Morocco
2
often alkaline. Site B can accommodate a divalent metal cation (for example P b2+). The X halides can be Cl, Br and I and we have also chalcogenide perovskite with a general formula of ABX3 similar to the other type of perovskites, the X site is occupied by S or Se, and we have also double perovskites ABX6 [3, 4]. Halide perovskite solar cells had a huge scientists’ attention these last years due to the rapid increase of the power conversion efficiency (PCE) form 3.8% in 2009 [5] to now over 23% [6]. The PCE of this halide
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