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.

中文翻译：

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用于光伏应用的掺硫钙钛矿 SrHfO3 化合物的物理性质：从头算研究

过去几年，钙钛矿型氧化物 SrHfO3 由于其特性而引起了科学家的极大兴趣，这使得它可以应用于不同的领域，在我们的案例中，我们专注于光伏领域的应用，众所周知，该技术已经基于半导体自诞生以来就使用特定的间隙值，说明间隙值是影响面板效率的重要因素。我们工作的目的是通过应用不同百分比的掺杂 SrHfO3–xSx（x = 0%、8% 和 16%）来降低间隙值，并使用密度泛函理论确定所有百分比的 S 的电子和光学特性(DFT)。因此，我们将间隙值从对应于 S 的 0% 的 5.60 eV 降低到 2。