Investigation of the structural, electronic, mechanical, and optical properties of NaXCl 3 (X= Be, Mg) using density functional theory
In our pursuit of enhancing material performance, our focus is centered on the investigation
of sodium-based halide perovskites, specifically NaXCl3 (where X= Be & Mg). We are …
of sodium-based halide perovskites, specifically NaXCl3 (where X= Be & Mg). We are …
Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl 3 (R= Be and Mg) halide perovskites: a DFT study
To enhance the effectiveness of materials, we are motivated to investigate lithium-based
halide perovskites LiRCl3 (where R= Be and Mg) using first-principles techniques based on …
halide perovskites LiRCl3 (where R= Be and Mg) using first-principles techniques based on …
The comparative investigations of structural, optoelectronic, and mechanical properties of AgBeX3 (X = F and Cl) metal halide-perovskites for prospective energy …
In the twenty-first century, a key focus is the search for materials that hold promise for energy
generation and storage. Solar energy, with its abundant availability and minimal impact on …
generation and storage. Solar energy, with its abundant availability and minimal impact on …
Theoretical investigations of double perovskites Rb2YCuX6 (X= Cl, F) for green energy applications: DFT study
N Rahman, M Husain, A Azzouz-Rached… - Journal of Physics and …, 2024 - Elsevier
Double perovskites, which have remarkable performance, great stability, environmental
friendliness, and are Pb-free, are emerging materials for solar cells and thermoelectric …
friendliness, and are Pb-free, are emerging materials for solar cells and thermoelectric …
Machine learning approach for predicting electrical features of Schottky structures with graphene and ZnTiO3 nanostructures doped in PVP interfacial layer
In this research, for some different Schottky type structures with and without a
nanocomposite interfacial layer, the current–voltage (I–V) characteristics have been …
nanocomposite interfacial layer, the current–voltage (I–V) characteristics have been …
First-principles calculations to investigate structural, elastic, electronic, and optical properties of XSrCl3 (X= Li, Na)
The computational analysis of the compounds XSr Cl 3 X= Li and Na is the subject of this
research work. We utilized Density Functional Theory (DFT) to analyze the structural, optical …
research work. We utilized Density Functional Theory (DFT) to analyze the structural, optical …
First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics …
Due to their stability, eco-friendly nature, lack of lead, and high performance, double
perovskites are promising materials for solar cells, thermoelectric generators, and …
perovskites are promising materials for solar cells, thermoelectric generators, and …
Insight into the Structural, Mechanical and Optoelectronic Properties of Ternary Cubic Barium-Based BaMCl3 (M = Ag, Cu) Chloroperovskites Compounds
M Husain, A Ullah, A Algahtani, V Tirth… - Crystals, 2023 - mdpi.com
Prediction of new materials is crucial for the advancement of technology. Here, in this
research work, the first-principle computation has been conducted utilizing the WIEN2K …
research work, the first-principle computation has been conducted utilizing the WIEN2K …
First principle investigation of structural, optoelectronic and thermoelectric properties of lead-free Cs2AgAuX6 (X= Br, I) for energy harvesting applications
In this research work, the properties of double perovskites (DPs) are investigated by using
the full potential linear augmented plane-wave (FP-LAPW) technique. To compute structural …
the full potential linear augmented plane-wave (FP-LAPW) technique. To compute structural …
Ab initio predictions of pressure-dependent structural, elastic, and thermodynamic properties of CaLiX3 (X= Cl, Br, and I) halide perovskites
In this comprehensive investigation, we undertook an ab initio exploration of the pressure-
dependent structural, elastic and thermodynamic attributes of lithium-based halide …
dependent structural, elastic and thermodynamic attributes of lithium-based halide …