Systematic molecular dynamics simulations were conducted to investigate deformation
mechanisms in molybdenum (Mo) nanowires (NWs) under uniaxial tensile and compressive …

Perovskites possessing lead have gained immense consideration recently owing to their
unique optoelectronic properties. Thus, they are considered highly suitable materials for …

Using van der Waals heterostructures (VDWHs) to engineer novel electronic properties of
two-dimensional (2D) material systems has proven to be a viable strategy in recent years …

Half-Heusler materials have been confirmed as excellent thermoelectric materials. To
simulate the stress conditions in engineering applications, we adopt uniaxial tensile strain to …

This paper explores the various characteristics of the Li2Zr6MnCl15 chloroperovskites,
including their structural, electronic, magnetic, optical, phononic, and thermoelectric …

Rare‐earth ternary materials are distinguished by their tunable optoelectronic characteristics
and high thermal stability. First principles computations examine the intricate interaction of …

Abstract Context A novel 2D InN/GaN lateral heterostructure (LHT) was simulated by
stitching monolayer of 2D InN and monolayer of 2D GaN. The structural stability, electronic …

Context Various toxic gasses are being released into the environment with the increasing
industrialization. However, detecting these gasses at low concentrations has become one of …

Recently, graphyne-based gas sensors have drawn a lot of interest. One kind of graphene
with acetylene bonds connecting its hexagons is graphyne. In this study, the density …

In the past 20 years, 2D van der Waals materials have garnered broad interest across a
wide range of scientific and engineering disciplines. They provide a highly tunable platform …