The chalcogenide perovskite BaZrS₃ compound has a huge scientist interest recently due to their properties, and it is known as a new generation of photovoltaic semiconductor, with a specific gap value which is a major element who influences on the efficiency of panels. In this work, the electronic, optical and transport properties of perovskite BaZrS_3-xSe_x compound doped with different concentrations of Se (x = 0%, 10%, 15% and 20%) are investigated using the density functional theory (DFT). It is found that the band gap values decreases by increasing the doping concentrations from 1.59 eV (for 0% of Se) to 1.35 eV (for 20% of Se). In addition, the optical properties indicate that the perovskite BaZrS₃ is a good absorber. Also, from the transport proprieties we observed that the BaZrS_3-xSe_x compound is a p-type material. These results show that the BaZrS₃ compound doped with Se is a good candidate for photovoltaics applications.

硫族化物钙钛矿BaZrS ₃化合物由于其性质最近引起了巨大的科学家兴趣，并且它被称为新一代光伏半导体，其特定的间隙值是影响面板效率的主要元素。在这项工作中，使用密度泛函理论（DFT）研究了掺杂不同浓度Se（x = 0％，10％，15％和20％）的钙钛矿BaZrS _3-x Se _x化合物的电子，光学和传输性质。）。发现带隙值通过将掺杂浓度从1.59 eV（对于Se的0％）增加到1.35 eV（对于Se的20％）而减小。另外，光学性质表明钙钛矿BaZrS ₃是很好的吸收剂 另外，从运输特性中我们观察到BaZrS _3-x Se _x化合物是p型材料。这些结果表明，掺杂有Se的BaZrS ₃化合物是光伏应用的良好选择。