Since the breakthrough of graphene, 2D materials have engrossed tremendous research
attention due to their extraordinary properties and potential applications in electronic and …

The large-scale production of CO2 in the atmosphere has triggered global warming, the
greenhouse effect, and ocean acidification. The CO2 conversion to valuable chemical …

Abstract Two-dimensional (2D) materials combine many fascinating properties that make
them more interesting than their three-dimensional counterparts for a variety of applications …

This article theoretically explores the formation of dumbbell (DB)-like structures by elemental
adsorption on the recently synthesized C3N monolayer. Owing to the repulsion from N …

Transition metal dichalcogenides (TMDCs) have attracted various research interests as one
of the priorities of materials research due to their promising properties, especially in the field …

With the ever-increasing global requirement for energy-harvesting, the development of a
promising thermoelectric material has become one of the main hot topics of material …

The promising class of the environment-friendly thermoelectrics is the copper-based
argyrodite-type ion-conducting crystals exhibiting just extraordinary low thermal conductivity …

First-principles calculations were employed to investigate the structural, phonon, electronic,
and magnetic properties of newly designed quaternary Heusler compounds (TiHfPtZ; where …

Two‐dimensional (2D) transition metal carbides and nitrides known as MXenes are a new
family of 2D materials. Most of the previous studies mainly focus on the metallic MXenes …

To explore the novel properties and applications of two-dimensional black phosphorene, we
perform a first-principles study on the modulation of the structure and electronic properties of …