Study of the structural,electronic and optical properties of a new high efficient silicon-based perovskite using computational method.
Here,i propose to study the Hybrid-organic-inorganic new silicon-based perovskite for photovoltaic application. In fact, i will investigate and discuss the structural,electronic (band structure,band gap energy value) and optical properties of the solar perovskites photovoltaic material FASiX3 (X=I or Br ) using the DFT method implemented in the Quantum Espresso package.
Status: Ongoing
Date of proposal: 26/02/2022
Start date: 15/04/2022
End Date: 30/07/2022
Used Instruments: ENEA_CRESCO HP (High Performance Computing infrastructure).
Experimental Technique: Density Functional Theory (DFT). Time-Dependent Density Functional Theory (TDDFT).
Experiment Description: The study focuses on the structural, electronic, and optical properties of new narrow-bandgap silicon-based perovskite materials, specifically FASiI3, FASiBr3, and FAMgI3, using computational methods.
Type Samples: Inorganic-organic perovskite materials, specifically FASiI3, FASiBr3, and FAMgI3.
Sample Description: FASiI3, FASiBr3, and FAMgI3 materials, with a focus on their cubic structure and bandgap properties.
Experiment Data Type: Electronic and optical property data, including bandgap energies, density of states, and absorption spectra.
Characterization Technics: Theoretical calculations using DFT and TDDFT. Use of the Quantum Espresso package for simulations.
Characterization Data Type: Band structures and density of states for FASiI3. Dielectric function (?(?)) related to absorption properties.
Analyzed Data: Structural properties, electronic properties, and optical properties of FASiI3, FASiBr3, and FAMgI3. Bandgap energies with and without spin-orbit coupling. Absorption coefficients and dielectric function analysis.
Main Targets Project: Investigating Pb-free perovskite materials as alternatives for photovoltaic applications. Studying the optoelectronic properties of these perovskites to assess their suitability for photovoltaic applications.
Main Achievements Findings: Validation of FASiI3, FASiBr3, and FAMgI3 as Pb-free perovskite materials suitable for photovoltaic applications. Identification of a suitable bandgap (e.g., 1.46 eV for FASiI3) for efficient absorption in solar cells. Discovery that the bandgap value decreases with spin-orbit coupling, e.g., to 1.23 eV for FASiI3.