This work gives new evidence on the structural properties of tetragonal hybrid perovskites obtained from different experimental routes of synthesis, and the theoretical elucidation of their electronic structure properties in accordance to the formation of the energy band gaps. Two different synthesis routes to prepare hybrid perovskites of the form (CH${}_3$NH${}_3$PbI${}_3$) have been performed. The final crystal structure depends on the conditions of the preparation method that give the perovskite a twisted or regular molecular structure. This was certified by the structural analysis, normal modes of vibration, and opto-electronic properties. Moreover, the elucidation of electronic structure properties were also analyzed by a first principles study. That is, density functional theory (DFT) calculations revealed the structure configuration of twisted hybrid perovskites CH${}_3$NH${}_3$PbI${}_3$, in combination with XRD evidence. The electronic structure properties of the systems under study are mainly ruled by the geometrical disposition of the organic cation, whose different degrees of freedom are intimately related to the size of the energy band gap, and also to the magnitude of the work function. The DFT analysis with the experimental characterization of these hybrid perovskite systems could aid to tailor novel materials intended to be applied in the new generation of solar cell devices. That is, our combined methodology could contribute to modify the structure of perovskites with improved electronic properties for solar energy applications.

这项工作为从不同合成实验途径获得的四方杂化钙钛矿的结构特性提供了新的证据，并根据能带隙的形成对其电子结构特性进行了理论阐明。两种不同的合成路线来制备 (CH) 形式的杂化钙钛矿${}_3$NH${}_3$铅${}_3$) 已执行。最终的晶体结构取决于使钙钛矿具有扭曲或规则分子结构的制备方法的条件。这已通过结构分析、正常振动模式和光电特性证明。此外，还通过第一性原理研究分析了电子结构特性的阐明。也就是说，密度泛函理论 (DFT) 计算揭示了扭曲杂化钙钛矿 CH 的结构配置${}_3$NH${}_3$铅${}_3$，结合 XRD 证据。所研究系统的电子结构特性主要由有机阳离子的几何排列决定，其不同的自由度与能带隙的大小以及功函数的大小密切相关。具有这些混合钙钛矿系统的实验表征的 DFT 分析可以帮助定制旨在应用于新一代太阳能电池设备的新型材料。也就是说，我们的组合方法可以有助于改变钙钛矿的结构，并改善太阳能应用的电子特性。