Doping techniques are commonly utilized to effectively modify the physical properties of a desired compound. In this study, we employed the first-principles DFT calculations with a GGA + TB-mBJ approach as implemented by the Wien2k code, by investigating the effects of oxygen group element concentrations on the structural, electronic, and optical properties of the perovskite substance SrTiO. We calculated the formation energies of each doped structure to assess the viability of synthesis. The band gap is equal to 1.355 eV, 0.653 eV, and 0.632 eV for 12.5 % S, Se, and Te doped SrTiO, respectively. For the pure SrTiO, the band gap is 2.584 eV. According to our findings, raising the chalcogen concentrations resulted in a considerable decrease in band gaps and an improvement in the ability to absorb light in the visible range (380–790 nm), exceeding 10 cm for Te doped SrTiO (STO). At zero frequency, the dielectric constant was found (ε1 (0)) to be 4.432 for SrTiO pure and 6.332 for SrTiO doped with Te (12.5 %) in GGA-PBE and (ε (0)) = 4.432 and 12.217 for GGA + mBJ. The optical conductivity of SrTO doped with Te is determined to be 0.322 * 10 /Ω., in comparison to a value of 0.377 * 10/Ω. for mBJ. Our research revealed that raising the chalcogen concentrations significantly enhanced the electrical conductivity, as predicted, along with improvements in optical conductivity and reflectivity. SrTiOY (Y = S, Se, or Te) represents one of our quaternary alloys, demonstrating substantial potential as a promising material for advanced photovoltaic and solar cell applications. Our findings revealed that the doped materials exhibited significantly high absorption rates and productivity. We also examined additional optical parameters, including optical band gap, Urbach energy, and optical conductivity.

中文翻译：

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第一性原理计算研究硫族元素掺杂对 SrTiO3 化合物电子、结构和光学性质的影响

掺杂技术通常用于有效地改变所需化合物的物理性质。在这项研究中，我们采用 Wien2k 代码实现的 GGA + TB-mBJ 方法的第一原理 DFT 计算，通过研究氧基元素浓度对钙钛矿物质 SrTiO 的结构、电子和光学性质的影响。我们计算了每个掺杂结构的形成能以评估合成的可行性。对于 12.5% S、Se 和 Te 掺杂的 SrTiO，带隙分别等于 1.355 eV、0.653 eV 和 0.632 eV。对于纯 SrTiO，带隙为 2.584 eV。根据我们的研究结果，提高硫族元素浓度会导致带隙显着减小，并提高可见光范围（380-790 nm）吸收光的能力，对于掺碲 SrTiO (STO) 来说，吸收能力超过 10 cm。在零频率下，GGA-PBE 中纯 SrTiO 的介电常数 (ε1 (0)) 为 4.432，掺杂 Te (12.5%) 的 SrTiO 为 6.332，GGA + 的 (ε (0)) = 4.432 和 12.217 mBJ。与 0.377 * 10 /Ω 的值相比，掺杂 Te 的 SrTO 的光导率为 0.322 * 10 /Ω。对于 mBJ。我们的研究表明，正如预测的那样，提高硫族元素浓度可显着提高电导率，同时提高光导率和反射率。 SrTiOY（Y = S、Se 或 Te）是我们的一种四元合金，显示出作为先进光伏和太阳能电池应用的有前景材料的巨大潜力。我们的研究结果表明，掺杂材料表现出显着高的吸收率和生产率。我们还检查了其他光学参数，包括光学带隙、乌尔巴赫能量和光导率。