An accurate prediction of electronic structure, mechanical stability and optical response of BaCuF3 fluoroperovskite for solar cell application
This study utilizes the first-principles modelling approach based on the density functional
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
First-principles evaluation of LiCaF3-αHα as an effective material for solid-state hydrogen storage
Hydrogen energy has attracted a lot of interest as a renewable and sustainable energy
source, but there are a few technical impediments associated with its storage. Solid-state …
source, but there are a few technical impediments associated with its storage. Solid-state …
Study of alkaline metals hydrides RbXH3 (X= Mg/Ca/Sr/Ba) for green energy and hydrogen storage applications
M mana Al-Anazy, GM Mustafa, O Zayed… - International Journal of …, 2024 - Elsevier
The potential of hydrogen as an energy source has positioned hydrogen storage as a
prominent research domain in the current era. Innovative perovskite compounds have …
prominent research domain in the current era. Innovative perovskite compounds have …
Controlled dynamic variation of interfacial electronic and optical properties of lithium intercalated ZrO2/MoS2 vdW heterostructure
Efficient strategies for modifying the characteristics of van der Waals (vdW) layered materials
in a precise and reversible mode remain challenging. Our suggested method for …
in a precise and reversible mode remain challenging. Our suggested method for …
Structural, optoelectronic and thermodynamical insights into 2H-ZrO2: A DFT investigation
The monolayer transition metal dichalcogenides have appeared to be an intriguing area of
ongoing research in two-dimensional materials. In this study, we have investigated the …
ongoing research in two-dimensional materials. In this study, we have investigated the …
First‐principles investigation of structural, mechanical, and optoelectronic properties of Hf2AX (A═Al, Si and X═C, N) MAX phases
In this work, we have employed the first‐principles calculations to investigate the phase
stability and mechanical and optoelectronic characteristics of Hf2AX (A═ Al, Si and X═ C …
stability and mechanical and optoelectronic characteristics of Hf2AX (A═ Al, Si and X═ C …
Effective hydrogen storage in Na2 (Be/Mg) H4 hydrides: Perspective from density functional theory
The utilization of hydrogen energy has garnered significant attention as a viable and
environmentally friendly energy alternative. However, there exist some technological …
environmentally friendly energy alternative. However, there exist some technological …
Exploring promising KAH3 (A= Ca, Sr and Ba) hydrides for solid-state hydrogen storage and thermoelectric applications
M Mubashir, M Ali, M Yousaf, H Huang… - International Journal of …, 2024 - Elsevier
The implementation of hydrogen energy as a renewable and ecologically friendly energy
carrier has generated significant interest, however, efficient storage remains a formidable …
carrier has generated significant interest, however, efficient storage remains a formidable …
Controlled dynamic variation of interfacial electronic and optical properties of sodium-intercalated silicene/hBN heterostructure
Dynamical variation of the properties of materials in a controllable and reversible manner is
highly desirable for obtaining next-generation multifunctional materials. This work involves …
highly desirable for obtaining next-generation multifunctional materials. This work involves …
Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure
The study demonstrates layer-sliding-mediated controlled interfacial engineering to induce
multifunctionality into a van der Waals heterostructure (vdWHS), consisting of two …
multifunctionality into a van der Waals heterostructure (vdWHS), consisting of two …