Lead-free, halide-based perovskites are drawing appreciable attention for solar cell applications due to the non-toxic nature and stable performance in ambient environment. In this study, we investigated different facets of a Cesium Titanium (IV) Bromide (Cs₂TiBr₆) perovskite solar cell (PSC) with ZnO and MoO₃ as charge transport materials. Upon numerical optimization of perovskite layer thickness, its defect density, and the interface defect density, we propose a highly efficient, practically realizable PSC with a power conversion efficiency of 18.15%. Besides, we investigated different point defects in Cs₂TiBr₆ and the effect of their electronic band positions on the PSC performance. It is found that for Cs₂TiBr₆ based PSC applications, the material processing of Cs₂TiBr₆ is a crucial aspect and the PSC may underperform for deep defect states (0.2 eV ~ 1.6 eV) with defect density over 10¹⁵ cm⁻³. In addition, we analyzed different back contact materials and found that carbon-based back contact can be a low-cost solution to gold for Cs₂TiBr₆ PSCs.

由于无毒的性质和在周围环境中的稳定性能，无铅、卤化物基钙钛矿在太阳能电池应用中引起了相当大的关注。在这项研究中，我们研究了以 ZnO 和 MoO ₃作为电荷传输材料的溴化铯钛 (IV) (Cs ₂ TiBr ₆ ) 钙钛矿太阳能电池 (PSC) 的不同方面。通过对钙钛矿层厚度、缺陷密度和界面缺陷密度进行数值优化，我们提出了一种高效、实用的 PSC，其功率转换效率为 18.15%。此外，我们研究了 Cs ₂ TiBr _{6 中的}不同点缺陷以及它们的电子波段位置对 PSC 性能的影响。据发现，对于Cs的₂ TiBr _6级基于PSC的应用，Cs的材料加工₂ TiBr ₆是一个至关重要的方面和PSC可在10弱于深的缺陷状态（为0.2eV〜1.6eV的）与缺陷密度¹⁵ 厘米^-3 . 此外，我们分析了不同的背接触材料，发现碳基背接触可以作为 Cs ₂ TiBr ₆ PSC 的金的低成本解决方案。