Unveiling the electronic structure nature of twisted hybrid perovskites for solar cell applications: A combined experimental and theoretical study

Autor: Christian A. Celaya, Cornelio Delesma, Jesús Muñiz, Mario Alejandro Millán-Franco, Hailin Hu, Oscar A. Jaramillo-Quintero, Jojhar E. Pascoe-Sussoni
Rok vydání: 2021
Předmět:
Zdroj: Solar Energy. 227:151-161
ISSN: 0038-092X
DOI: 10.1016/j.solener.2021.08.072
Popis: 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.
Databáze: OpenAIRE
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