First-principles investigation for the hydrogen storage properties of AeSiH3 (Ae= Li, K, Na, Mg) perovskite-type hydrides

A Mera, MA Rehman - International Journal of Hydrogen Energy, 2024 - Elsevier
The present study investigates the physical properties of AeSiH 3 (Ae= Li, K, Na, Mg)
hydrides perovskites with their hydrogen storage capability. All the materials are thermally …

Comparative study of distinct halide composites for highly efficient cesium-based perovskite solar cells

S Bhattarai, MK Hossain, GFI Toki, DP Samajdar… - Energy & …, 2023 - ACS Publications
In recent years, perovskite solar cells (PSCs) have appeared as frontrunners in the
renewable photovoltaic (PV) landscape. This study presents a substantially improved …

A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3 (X= Cr, Fe, Mn)

Z ur Rehman, MA Rehman, B Rehman, M Amjad… - Journal of Physics and …, 2024 - Elsevier
Perovskite hydride materials have gained significant attention for their potential in hydrogen
storage, a key component of renewable energy systems. In this study, we used density …

Exploring the hydrogen storage in novel perovskite hydrides: A DFT study

MA Rehman, ZU Rehman, M Usman, SY Alomar… - International Journal of …, 2024 - Elsevier
This work employs density functional theory calculations to investigate the structural,
hydrogen storage, mechanical, electronic, optical, and bonding characteristics of perovskite …

Pressure-induced modulation of structural, electronic, and optical properties of LiCaF3 fluoro perovskite for optoelectronic applications

MA Rehman, Z ur Rehman, M Usman, U Farrukh… - Solid State …, 2024 - Elsevier
The structural, electronic, and optical properties of LiCaF 3 fluoro perovskite were
investigated under hydrostatic pressures ranging from 0 to 50 GPa using density functional …

Exploring the physical properties of Ae2TlCoF6 (Ae= Rb, Cs) double perovskites for solar cell applications by first-principles calculations

A Mera, MA Rehman - Inorganic Chemistry Communications, 2023 - Elsevier
In this study, we have determined the structural, electronic, optical, mechanical, and
thermoelectric properties of Ae 2 TlCoF 6 (Ae= Rb, Cs) double perovskite materials using …

First-principles calculations to investigate the physical properties of lead-free double perovskites Cs2AgXCl6 (X= P, Co, As, Cd) for optoelectronic applications

A Mera, MA Rehman, Z ur Rehman - Chinese Journal of Physics, 2024 - Elsevier
In this work, we have been systematically studied the structural, electronic, optical,
mechanical, and thermodynamic properties of double perovskite Cs 2 AgXCl 6 (X= P, Co …

Hydrogen Storage Capacity of Lead‐Free Perovskite NaMTH3 (MT=Sc, Ti, V): A DFT Study

Z Ur Rehman, MA Rehman, SY Alomar… - … Journal of Energy …, 2024 - Wiley Online Library
Hydrogen is a promising clean energy carrier, but its storage is challenging. In this study, we
investigate the potential of NaMTH3 (MT= Sc, Ti, V) hydride perovskite as solid‐state …

First principle study of X2GaAgCl6 (X = Cs, Rb) double perovskites: structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and …

ZU Rehman, MA Rehman, MR Khan, B Rehman… - … Science and Pollution …, 2024 - Springer
The structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and
thermodynamic properties of X2GaAgCl6 (X= Cs, Rb), a double perovskite material, were …

Computational Prediction of Structural, Optoelectronic, Thermodynamic, and Thermoelectric Response of the Cubic Perovskite RbTmCl3 via DFT‐mBJ + SOC …

EA Khera, A Nazir, Z Ahmed, M Manzoor… - … status solidi (b), 2024 - Wiley Online Library
Perovskite halides, owing to their environmental stability, non‐toxicity, and remarkable
efficiency, are emerging as potential candidates for photovoltaic, solar cell, and …