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 …

Understanding the relationship between electronic structure, surface characteristic, and
reaction process of a catalyst helps to architect proficient electrodes for sustainable energy …

The interface design of inorganic and organic halide perovskite-based devices plays an
important role to attain high performance. The modification of transport layers (ETL and HTL) …

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 …

We have studied electronic, optical and spintronic properties of Nb based complex materials
NaNdANbO 6 F (A= Ti, Zr, Co, Ni) by using density functional theory (DFT) calculations …

This paper presents an analysis of the electronic, optical, and thermoelectric properties of
two newly designed pyrochlore oxides, La 2 Q 2 O 7 (Q​=​ Ge, Sn), based on first …

From the first-principles DFT calculations, we explore the optoelectronic and thermoelectric
properties of Yb 3 Q 5 (Q= Ge, Si). The ground state properties of crystalline materials can …

A first-principles calculation based on DFT investigations on the structural, optoelectronic,
and thermoelectric characteristics of the newly designed pyrochlore oxides La2Tm2O7 (Tm …

The rare earth-based perovskite oxides are vastly studied for optoelectronic and
photovoltaic applications. Here in this manuscript, the structural, mechanical …

Abstract The PBE-GGA (Perdew Burke-Ernzerhof Generalized Gradient Approximation) for
the exchange-correlation potentials, based on first-principles density functional theory (DFT) …