Unveiling the electronic structure nature of twisted hybrid perovskites for solar cell applications: A combined experimental and theoretical study
Por:
Alejandro Millan-Franco, Mario, Pascoe-Sussoni, Jojhar E., Delesma, Cornelio, Celaya, Christian A., Andres Jaramillo-Quintero, Oscar, Muniz, Jesus, Hu, Hailin
Publicada:
1 oct 2021
Resumen:
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
(CH3NH3PbI3) 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 CH3NH3PbI3, 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.
Filiaciones:
Alejandro Millan-Franco, Mario:
Univ Nacl Autonoma Mexico, Col Ctr, Inst Energias Renovables, Priv Xochicalco S-N, Temixco 62580, Morelos, Mexico
Pascoe-Sussoni, Jojhar E.:
Univ Nacl Autonoma Mexico, Col Ctr, Inst Energias Renovables, Priv Xochicalco S-N, Temixco 62580, Morelos, Mexico
Delesma, Cornelio:
Univ Nacl Autonoma Mexico, Col Ctr, Inst Energias Renovables, Priv Xochicalco S-N, Temixco 62580, Morelos, Mexico
Celaya, Christian A.:
Univ Nacl Autonoma Mexico, Col Ctr, Inst Energias Renovables, Priv Xochicalco S-N, Temixco 62580, Morelos, Mexico
Andres Jaramillo-Quintero, Oscar:
Univ Nacl Autonoma Mexico, Col Ctr, Inst Energias Renovables, Priv Xochicalco S-N, Temixco 62580, Morelos, Mexico
Univ Nacl Autonoma Mexico, Col Ctr, CONACYT Inst Energias Renovables, Priv Xochicalco S-N, Temixco 62580, Morelos, Mexico
Muniz, Jesus:
Univ Nacl Autonoma Mexico, Col Ctr, Inst Energias Renovables, Priv Xochicalco S-N, Temixco 62580, Morelos, Mexico
Hu, Hailin:
Univ Nacl Autonoma Mexico, Col Ctr, Inst Energias Renovables, Priv Xochicalco S-N, Temixco 62580, Morelos, Mexico
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