Computational study of lead-free superlattice perovskite for photovoltaic technology
The objective of our research is to develop a novel perovskite solar cell, composed of a low-dimensional lead-free perovskite material with a superlattice of two organic-inorganic crystal structures. For this, we will study profoundly their electronic, optical and quantum transport properties2. DFT calculations via the wien2k package and Quantum Espresso - will be used to evaluate the properties of the 2D, and 3D perovskite structures and subsequently the superlattices composed of inorganic and organic perovskites in this study. The band gap of the superlattice is refined by increasing the thickness of the perovskite layer. As an expected result, the valence band maximum and conduction band minimum states of the superlattice are separated on different atomic levels, minimizing electron and hole recombination, which is advantageous for carrier separation and charge collection.
Status: Ongoing
Date of proposal: 28/08/2022
Start date: 01/01/2023
End Date: 30/06/2023
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Used Instruments: ENEA_CRESCO High-Performance Computing infrastructure. Wien2k package for Density Functional Theory (DFT) calculations.
Experimental Technique: Computational study using DFT. Analysis of electronic, optical, and quantum transport properties.
Experiment Description: The research focused on developing a novel perovskite solar cell composed of a low-dimensional lead-free perovskite material with a superlattice of two organic-inorganic crystal structures. The study used DFT calculations to evaluate the properties of 2D and 3D perovskite structures and the superlattices composed of inorganic (CsGeI2Br) and organic (FAGeI2Br) perovskites.
Type Samples: Computational models of 2D and 3D perovskite structures.
Sample Description: CsGeI2Br (2D and 3D). FAGeI2Br (3D). Superlattice structures of CsGeI2Br and FAGeI2Br.
Experiment Data Type: Electronic, optical, and photovoltaic properties of superlattice structures. Band structure simulations.
Characterization Technics: DFT calculations for electronic, optical, and photovoltaic properties.
Characterization Data Type: Band gap information. Valence band maximum (VBM) and conduction band minimum (CBM) locations. Absorption coefficient and reflectivity indices.
Analyzed Data: Optoelectronic properties of the superlattice structures. Band gap variations with superlattice thickness and dimensionality.
Main Targets Project: Developing a stable and efficient light-absorbing perovskite using a superlattice structure. Understanding the electronic and optical properties of the superlattice composed of inorganic and organic perovskites.
Main Achievements Findings: Successful optimization and study of bulk and 2D perovskite structures (CsGeI2Br and FAGeI2Br). Calculation of optoelectronic properties of the structures, indicating semiconducting nature with band gaps less than 2 eV. The superlattice's band gap refined by increasing the thickness of the perovskite layer and dimensionality, with VBM and CBM located at different atomic levels.