Using the first-principles calculations, we explore the structural and novel electronic/optical
properties of the C 2 N nanosheet. To this goal, we systematically investigate the affect of …

Using first-principles calculations the effect of topological defects, vacancies, Stone–Wales
and anti-site and substitution of atoms, on the structure and electronic properties of …

Using first‐principles calculations we systematically investigate the atomic, electronic and
magnetic properties of novel two‐dimensional materials (2DM) with a stoichiometry C3N …

Two‐dimensional carbon nitride (2DCN) materials have emerged as an important class of
2D materials beyond graphene. However, 2DCN materials with nodal‐line semimetal …

Two-dimensional (2D) semiconductors with suitable band gaps, high carrier mobility, and
environmental stability are crucial for applications in the next generation of electronics and …

In this study, density functional theory (DFT) has been employed to conduct a systematic
study of a non-linear optical and electrical characteristic of a specific class of carbon nitride …

The two-dimensional counterpart of diamond, diamane, has attracted increasing interest due
to its potentially distinctive properties. In this paper, diamanes anchored with different anion …

Using first-principles calculations based on density functional theory (DFT) the formation
energy (E FE), elastic constants, elasticity and electronic property of buckled heptazine C 6 …

This paper reports a new B 6 N 6 sheet using first-principles calculations based on density
functional theory (DFT). The B 6 N 6 sheet prefers antiferromagnetic ground state with a …

Identifying and evaluating novel and extremely stable materials for catalysis is one of the
major challenges that mankind faces today to rapidly reduce the dependence on fossil fuels …