论文标题
对光伏应用的ATIO3（A = Ti，SR）材料的特性的见解
An insight into the properties of ATiO3 (A=Ti,Sr) materials for photovoltaic applications
论文作者
论文摘要
世界上最活跃的研究领域之一是寻找有效的材料，以便在光电和光伏领域使用。诸如ATIO3（A = Ti，SR）之类的材料的潜力尚未大量开发。基于密度功能理论（DFT）的AB始于研究已用于全面探索TI2O3和SRTIO3的结构，电子，弹性和光学特性。在这项研究中，用自旋轨道耦合（SOC），无自旋轨道耦合以及包括Hubbard U参数计算基态性能。 The electronic bandgaps of Ti2O3 have been found to be 0.059 eV without SOC, 0.131 eV with SOC, and 1.665 eV with Hubbard U. Electronic bandgaps of 1.612 eV, 1.761 eV, and 2.769 eV have been obtained for SrTiO3, respectively, without SOC, with SOC, and with Hubbard U. In every single case, it has been found that Ti-4d orbitals predominate close to价带的顶部。 ATIO3（a = Ti，sr）的带隙和估计的晶格常数不受SOC的显着影响。机械稳定性测试表明，ATIO3（A = Ti，SR）在零压力下机械稳定。考虑到哈伯德U时，已经看到光带隙会增加。通常，Hubbard U参数增强了带隙和光学性能预测。 TI2O3和SRTIO3是良好的UV-VIS吸收剂，适用于由于发现覆盖可见紫外线（UV-VIS）范围的光吸收系数曲线的光伏应用。
One of the most active research areas in the world is the search for effective materials for use in the fields of optoelectronics and photovoltaics. The potential of materials like ATiO3 (A=Ti,Sr) is yet largely untapped. Ab initio studies based on density functional theory (DFT) have been used to comprehensively explore the structural, electronic, elastic, and optical properties of Ti2O3 and SrTiO3. In this study, the ground state properties were computed with spin-orbit coupling (SOC), without spin-orbit coupling, and with the inclusion of Hubbard U parameter. The electronic bandgaps of Ti2O3 have been found to be 0.059 eV without SOC, 0.131 eV with SOC, and 1.665 eV with Hubbard U. Electronic bandgaps of 1.612 eV, 1.761 eV, and 2.769 eV have been obtained for SrTiO3, respectively, without SOC, with SOC, and with Hubbard U. In every single case, it has been found that Ti-4d orbitals predominate close to the top of the valence band. The bandgap and estimated lattice constants for ATiO3 (A=Ti,Sr) were not significantly affected by SOC. The mechanical stability test showed that ATiO3 (A=Ti,Sr) is mechanically stable at zero pressure. The optical band gap has been seen to increase when Hubbard U is taken into account. In general, the Hubbard U parameter enhances bandgap and optical property predictions. Ti2O3 and SrTiO3 are good UV-Vis absorbers and appropriate for photovoltaic applications owing to the optical absorption coefficient curves being found to cover the ultraviolet to visible (UV-Vis) ranges.
