Recent advances in MXenes: a future of nanotechnologies
Two-dimensional (2D) materials are amongst the most interesting scientific research
materials in the twenty-first century. Recognizing that the synthesis of 2D nanomaterials …
materials in the twenty-first century. Recognizing that the synthesis of 2D nanomaterials …
Two dimensional borophene nanomaterials: Recent developments for novel renewable energy storage applications
Due to ultralow defect formation energy, borophene differs significantly from other 2D (two-
dimensional) materials in that it is difficult to distinguish between its crystal and boron (B) …
dimensional) materials in that it is difficult to distinguish between its crystal and boron (B) …
First principles quantum analysis of structural, electronic, optical and thermoelectric properties of XCu2GeQ4 (X = Ba, Sr and Q = S, Se) for energy applications
Cu-based chalcogenide materials have attracted a great deal of attention due to their
promising optoelectronic properties. The density functional theory (DFT) framework is used …
promising optoelectronic properties. The density functional theory (DFT) framework is used …
Density-functional quantum analysis of optoelectronic, elastic, thermodynamic and hydrogen storage properties of AMgH3 (A= be, ca) perovskite-type hydrides …
Hydrogen is a promising clean energy source to address the energy issue as well as the
environmental and health risks of current energy sources. Metal hydrides have …
environmental and health risks of current energy sources. Metal hydrides have …
First-principles quantum analysis of structural, optoelectronic, thermoelectric and thermodynamic properties of niobium-based pyrochlore oxides A2Nb2O7 (A= Ba, Mg …
The present study employed first-principles DFT (density functional theory) computations to
investigate the impact of alkaline metal substitutions on the structural, optoelectronic …
investigate the impact of alkaline metal substitutions on the structural, optoelectronic …
Enhanced optoelectronic properties with aromatic bridges: A computational study on N‐methyl pyridinium and phenolate types of push‐pull zwitterions
D Pant, S Sitha - International Journal of Quantum Chemistry, 2024 - Wiley Online Library
A series of zwitterions with varying bridges, connecting N‐methyl pyridinium acceptor, with
phenolate donor, are investigated using various methodologies like, HF, B3LYP, CAM …
phenolate donor, are investigated using various methodologies like, HF, B3LYP, CAM …
Structural, electronic, optical, magnetic and thermodynamics properties of novel half-heusler alloys XNiSb (X= Er, Ho, Yb): first-principles calculations
The first-principles calculations have been employed to explore structural, electronic,
magnetooptical and thermodynamic properties of Half-Heusler compounds XNiSb (X= Er …
magnetooptical and thermodynamic properties of Half-Heusler compounds XNiSb (X= Er …
First principles investigations of Fe-based A3BX ceramics with high stiffness and damage tolerance
T Tang, Y Tang - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
To find high-stiffness and damage tolerant materials, Fe-based A3BX carbides and nitrides
anti-perosvkites were studied by first principles calculations. Firstly, they are found to be …
anti-perosvkites were studied by first principles calculations. Firstly, they are found to be …
Study of structural, mechanical, thermodynamic, and optical properties of rare-earth based perovskite oxides AcXO3 (X = Al, Ga, In)
The rare earth-based perovskite oxides are vastly studied for optoelectronic and
photovoltaic applications. Here in this manuscript, the structural, mechanical …
photovoltaic applications. Here in this manuscript, the structural, mechanical …
Ab initio exploration of A2AlAgCl6 (A = Rb, Cs): unveiling potentials for UV optoelectronic applications
Context and results In this study, we have explored the electronic and optical properties of
A2AlAgCl6 (A= Rb, Cs), revealing their potential applications in UV devices. Our …
A2AlAgCl6 (A= Rb, Cs), revealing their potential applications in UV devices. Our …