It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …

Owing to the forthcoming global energy crisis, the search for energy‐saving materials has
intensified. Over the past two decades, mechanically induced luminescent materials have …

A new approach has been studied to determine the band gap energy based on the density
functional theory using the hybrid functional (HSE06) with the modeled lattice expansion of …

At an interface between two materials physical properties and functionalities may be
achieved, which would not exist in either material alone. Epitaxial inorganic interfaces are at …

Defect-filled ZnO-based heterojunctions have gained attention in photocatalytic hydrogen (H
2) production due to their ability to reduce the recombination rate of photogenerated carriers …

This study used Density functional theory (DFT) to analyze the adsorption behavior of the Cr-
doped WS 2 monolayer on five hazardous gases (NH 3, SO 2, NO, NO 2, and CO) in …

ZnIn 2 S 4 has emerged as a material of interest for semiconductor-based chalcogenide
photocatalysts due to its visible light absorption, chemical and thermal stability, and low cost …

Big transition state (TS) energy barriers of free-state CO 2 molecules getting adsorbed on
different sites of MgO are one of the most difficult issues to accomplish fast CO 2 adsorption …

With the recent synthesis of two-dimensional (2D) MoSi 2 N 4, the 2D material family with the
general formula MA 2 Z 4 has become increasingly popular. However, their topological …

Charge carrier transport and corresponding thermoelectric properties are often affected by
several parameters, necessitating a thorough comparative study for a profound …