The present paper is primarily focused on predicting the band gaps of nitride perovskites
from machine learning (ML) models. The ML models have been framed from the feature …

After several decades of experimental endeavors, most recently large-area γ-graphyne
layered materials have been synthesized via a reversible dynamic alkyne metathesis …

Applying tensile strain on an intrinsic lattice always results in the reduction in thermal
conductivity due to the red-shift of phonon frequency and enhanced phonon anharmonicity …

We propose a band engineering scheme on the biphenylene network, a newly synthesized
carbon allotrope. We illustrate that the electronic structure of the biphenylene network can …

The controlled modification of material properties through do** has garnered significant
interest in materials science research. In this paper, employing first principles calculations …

Quantum capacitance (CQ) is a crucial parameter that reflects the energy storage capacity of
supercapacitors. In this work, we extensively investigate the effect of vacancy induced …

Being motivated by a recently synthesized biphenylene carbon monolayer (BPN), using first
principles methods, we have studied its inorganic analogue (B–N analogue) named I-BPN …

Carbon-based electrical double-layer capacitors or EDLC supercapacitors have recently
gained much attention due to their cost-effectiveness, environment friendliness, and stable …

Develo** new allotropes with excellent properties and high synthesizability is an
intriguing and challenging topic for carbon materials. Based on the experimental …

We theoretically investigate the full thermal transport and optoelectronic features of two
established van der Waals heterostructures based on the recently synthesized monolayer of …