The investigation of inorganic oxide perovskites, specifically CsXO (X = Ti, Mn, Cu), has been carried out utilizing density functional theory (DFT) to gain deeper insights into their structural electronic, optical, and elastic attributes. The calculated band gaps for CsTiO, CsMnO and CsCuO are determined to be 1.68 eV, 3.26 eV, and 4.62 eV, respectively, while the lattice parameters are measured at 4.098 Å, 3.987 Å, and 4.059 Å. Our findings indicate that CsMnO and CsCuO possess moderate-sized, indirect band gaps, showcasing potential for enhanced conductivity. And CsTiO shows direct band gap. Additionally, CsTiO and CsCuO exhibit ductile and anisotropic behavior, as evidenced by both Poisson's ratio and the anisotropic factor. And CsMnO shows brittle nature. The anisotropic factors are 2.14 for CsTiO, 1.99 for CsMnO, and 1.89 for CsCuO, whereas the Poisson's ratios are measured at 0.45, 0.34, and 0.49, respectively. Notably, CsTiO demonstrates significant photovoltaic activity within the visible spectrum, accompanied by a high optical conductivity and absorption coefficient, positioning it as a promising material for solar cell applications. The favorable attributes of CsTiO suggest its potential suitability for integration in optical and electronic devices.

中文翻译：

---

用于光敏应用的无机氧化物钙钛矿 CsXO3（X = Ti、Mn、Cu）的结构、电子、光学和弹性特性的 DFT 研究

利用密度泛函理论 (DFT) 对无机氧化物钙钛矿，特别是 CsXO（X = Ti、Mn、Cu）进行了研究，以更深入地了解其结构电子、光学和弹性属性。 CsTiO、CsMnO 和 CsCuO 的计算带隙分别为 1.68 eV、3.26 eV 和 4.62 eV，而晶格参数测量为 4.098 Å、3.987 Å 和 4.059 Å。我们的研究结果表明，CsMnO 和 CsCuO 具有中等大小的间接带隙，显示出增强电导率的潜力。 CsTiO表现出直接带隙。此外，CsTiO 和 CsCuO 表现出延展性和各向异性行为，泊松比和各向异性因子都证明了这一点。 CsMnO表现出脆性。 CsTiO 的各向异性因子为 2.14，CsMnO 为 1.99，CsCuO 为 1.89，而泊松比测得分别为 0.45、0.34 和 0.49。值得注意的是，CsTiO 在可见光谱内表现出显着的光伏活性，同时具有高光学电导率和吸收系数，使其成为太阳能电池应用的一种有前景的材料。 CsTiO 的有利属性表明其潜在适合集成在光学和电子设备中。