Density functional theory-based screening of lead-free Ca₃BiI₃ as a perovskite-inspired solar absorber for photovoltaic applications

DFT-Material Parameters and SCAPS-1D Simulation of Lead-Free CsSnCl₃ Perovskite Solar Cells

We investigated the electronic structure behavior and optical response of CsSnCl3 inorganic perovskite with density functional theory (DFT). The goal was to check if it can work well in solar cells. The results show CsSnCl3 have a semiconductor behavior with direct band gap of about 1.93 eV. This value means the mate...

Multifunctional Properties of Lead-Free Vacancy-Ordered Cs2SnI6 Double Perovskite for Energy Conversion Applications

Pressure-dependent structural, electronic, optical, and mechanical properties of cubic PbTiO₃ perovskite: A DFT–GGA study

In this study, the structural, electronic, optical, and mechanical properties of cubic PbTiO₃ perovskite were systematically investigated using first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation using the PBE functional. The calculations were performed w...

A DFT Investigation of Li3FSe Anti‐Perovskites: Structural, Electronic, Optical, and Elastic Properties for Electrolyte in Lithium‐Ion Batteries Applications

Density functional theory (DFT) calculations within the GGA‐PBE approximation were performed to investigate the structural, electronic, optical, and elastic properties of the anti‐perovskite Li3FSe for solid‐state electrolyte applications. The optimized structure is thermodynamically stable, with a formation energy of...

Structural, Electronic, Optical, Photovoltaic, and Thermoelectric Properties of MgCu 2 F 8 by Ab initio Calculations

The growing demand for materials with tailorable electronic and optical properties has spurred interest in fluoride compounds due to their large band gaps, high transparency, and chemical stability. Here, the electronic, optical, photovoltaic, and thermoelectric properties of the MgCu 2 F 8 compound are studied u...

Comparative Theoretical Analysis of Structural, Electronic, Optical, and Thermoelectric Properties of Sodium‐Based Zinc Halide Perovskites for Photovoltaic Application

Lead‐free halide perovskites have attracted significant attention as next‐generation materials for photovoltaic applications. In this work, Density Functional Theory (DFT) calculations were performed to investigate the structural, electronic, optical, thermoelectric, and photovoltaic performance of NaZnX3 (X = F, Cl, B...