First-principles insights into the structural, mechanical, electronic, optical, and thermophysical properties of XSrBr3 (X= Na, Ga, and Tl) perovskites: implications for …
Non-toxic halide perovskite compounds possess critical inherent and improved features for
use in optoelectronic devices. The present work summarizes the physical properties of cubic …
use in optoelectronic devices. The present work summarizes the physical properties of cubic …
First-principles investigations of As-doped tetragonal boron nitride nanosheets for toxic gas sensing applications
Pristine and arsenic-doped tetragonal boron nitride nanosheets (BNNS and As-BNNS) have
been reported as potential candidates for toxic gas sensing applications. We have …
been reported as potential candidates for toxic gas sensing applications. We have …
Investigation of structural, mechanical, electronic, optical, and thermodynamic properties of AXI3 (A= Li, Na; X= Ca, Sr, and Ba) halide perovskites for emerging energy …
The exceptional properties of perovskite compounds, particularly in solar and
optoelectronics technology, have gained significant attention in recent years. The …
optoelectronics technology, have gained significant attention in recent years. The …
Computational insight into the fundamental physical properties of ternary ABCl3 chloroperovskites compounds using the DFT approach
In this research, the ternary non-centrosymmetric chloroperovskites compounds of the form
ABCl 3 (A= Rb and B= Be, Mg) are investigated extensively to predict the structural …
ABCl 3 (A= Rb and B= Be, Mg) are investigated extensively to predict the structural …
A Comprehensive DFT Investigation of Inorganic Halide Perovskites GaXCl3 (X= Ca, Sr, and Ba) for Optoelectronics Application
In recent times, ABX3 halide perovskite materials have emerged as revolutionary
components in photovoltaic solar cells, functioning as photoabsorbers. Recently, there has …
components in photovoltaic solar cells, functioning as photoabsorbers. Recently, there has …
First-principles study to investigate effect of pressure on electronic and optical properties of KCdCl3 for improved solar cells and optoelectronic applications
Metal halide perovskites have risen to lead the solar cell and optoelectronics industries
consequently of their superior optoelectronic qualities and lead-free (non-toxic) composition …
consequently of their superior optoelectronic qualities and lead-free (non-toxic) composition …
[HTML][HTML] A comparative DFT study of CdKF3 and CdKCl3 halide perovskite materials for energy harvesting applications
F Alresheedi, R Yasin, S Nazir, NA Noor, A Laref… - Results in Physics, 2023 - Elsevier
Lead-free halide perovskites have been investigated as promising materials for energy
harvesting and thermoelectric device applications. The current article thoroughly explains …
harvesting and thermoelectric device applications. The current article thoroughly explains …
First-principles calculations to investigate the impact of hydrostatic pressure on the physical properties of LiXCl3 (X= Be, Mg) chloroperovskites: An insight for …
External pressure significantly alters the physical properties of inorganic halide perovskites,
providing the way for the mass production of several optoelectronic elements. This work …
providing the way for the mass production of several optoelectronic elements. This work …
Systematic investigation on the rational design and optimization of bi-based metal oxide semiconductors in photocatalytic applications
To address the global energy shortage and mitigate greenhouse gas emissions on a
massive scale, it is critical to explore novel and efficient photocatalysts for the utilization of …
massive scale, it is critical to explore novel and efficient photocatalysts for the utilization of …
Understanding the properties of novel ternary LiXN2 (X= V, Nb) nitrides for energy harvesting applications: A first-principles study
G Murtaza, A Javed, M Haseeb, AW Aslam… - Materials Science in …, 2025 - Elsevier
In this paper, theoretical results investigating the structural stability, electronic, optical and
thermoelectric properties of new ternary LiXN 2 (X= V, Nb) nitrides are reported. Density …
thermoelectric properties of new ternary LiXN 2 (X= V, Nb) nitrides are reported. Density …