A DFT Investigation of the structural and optoelectronic properties of the tetragonal monochalcogenide TlSe for photovoltaics application

M Bencheikh, L El Farh, A Challioui - Journal of Nanoparticle Research, 2024 - Springer
In this paper, we examine the application of density functional theory (DFT) to determine the
structural and optoelectronic properties of the tetragonal monochalcogenide TlSe, in order to …

A‐Site Cation Replacement of Hydrazinium Lead Iodide Perovskites by Borane Ammonium Ions: A DFT Calculation

MT Ahmed, S Islam, F Ahmed - ChemistryOpen, 2024 - Wiley Online Library
Organometallic perovskites have become one of the most common multifunctional materials
in optoelectronic research fields. This research studies density functional theory calculation …

Tuning the optoelectronic, mechanical, and thermodynamic properties of lead-free Mg3NF3 perovskite with tunable strain through DFT study

IKGG Apurba, MR Islam, MM Rana… - Physica B: Condensed …, 2025 - Elsevier
Inorganic halide perovskite solar cells have been an enormous breakthrough in the solar
energy industry because of their low production costs, high efficiency, and practicality …