Unraveling lead-free Fr-based perovskites FrQCl3 (Q= Ca, Sr) and their pressure induced physical properties: DFT analysis for advancing optoelectronic performance
A comprehensive study of structural, electronic, elastic, and optical properties of the cubic
FrQCl 3 (Q= Ca, Sr) perovskite under pressure 0− 105 GPa has been considered …
FrQCl 3 (Q= Ca, Sr) perovskite under pressure 0− 105 GPa has been considered …
The incorporation of Cs and K into the crystal structure of Rb2SnBr6 double perovskite: A DFT perspective
This study aims to investigate the effects of incorporating cesium (Cs) and potassium (K) into
the crystal structure of Rb 2 SnBr 6. The structural, mechanical, and optoelectronic features …
the crystal structure of Rb 2 SnBr 6. The structural, mechanical, and optoelectronic features …
[HTML][HTML] Novel Tl2GeX6 (X= Cl, Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation
This study aims to investigate the structural, mechanical, optical, electronic, and
thermoelectric properties of novel double perovskites Tl 2 GeCl 6 and Tl 2 GeBr 6. The …
thermoelectric properties of novel double perovskites Tl 2 GeCl 6 and Tl 2 GeBr 6. The …
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 …
[HTML][HTML] DFT based analysis of pressure driven mechanical, opto-electronic, and thermoelectric properties in lead-free InGeX3 (X= Cl, Br) perovskites for solar energy …
Lead halide perovskites have distinct physiochemical properties and demonstrate
remarkable power conversion efficiency. We used density functional theory to investigate the …
remarkable power conversion efficiency. We used density functional theory to investigate the …
First principles calculations to investigate structural, mechanical, electronic, optical and magnetic properties of LiGeX3 (X= Cl, Br, and I) perovskite under pressure …
The lead-free germanium-based cubic perovskite LiGeX 3 (X= Cl, Br, and I) under pressure
shows potential as a promising candidate to rival traditional silicon-based perovskites for …
shows potential as a promising candidate to rival traditional silicon-based perovskites for …
First-principles calculations to investigate the impact of hydrostatic pressure on the physical properties of LiXCl3 (X= Be, Mg) chloroperovskites: An insight for …
MT Hossain, MR Islam, S Ahmad - Materials Science in Semiconductor …, 2025 - Elsevier
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 …
A first principles insight of non-toxic lead-free inorganic halides KInX3 (X= F, Cl, Br and I) for visible-light photocatalytic water splitting application
MK Masood, W Khan, A Saeed, MM Alam… - Materials Research …, 2025 - Elsevier
The novel halide perovskite materials have been the subject of current innovation in
optoelectronic technology. Lead halide perovskites have received a great deal of study …
optoelectronic technology. Lead halide perovskites have received a great deal of study …
A comprehensive analysis of structural, electronic, optical, mechanical, thermodynamic, and thermoelectric properties of direct band gap Sr3BF3 (B= As, Sb) …
M Hasan, A Hossain, HA Abdulhussein… - Inorganic Chemistry …, 2025 - Elsevier
This study evaluates the physical properties of lead-free Sr 3 BF 3 (B= As, Sb) photovoltaic
compounds including structural, electronic, mechanical, optical, thermodynamic, and …
compounds including structural, electronic, mechanical, optical, thermodynamic, and …
Novel Tl2SnX6 (X= Cl, Br) double perovskites for photovoltaic applications: A DFT insight
Abstract New double perovskites Tl 2 SnCl 6 and Tl 2 SnBr 6 have been computationally
investigated for the first time to determine their structural, mechanical, and optoelectronic …
investigated for the first time to determine their structural, mechanical, and optoelectronic …