The emergence of 2D materials in recent years has led to the designing of new novel
structures that take advantage of the van der Waals forces in the stacking of dissimilar 2D …

In this work, the structural, electronic and optical properties of monolayer and bilayer of
boron doped C3N are investigated by means of density functional theory-based first …

The structural stability, band structures, and optical absorption behaviors of MoSSe/ZnO
vdWs heterostructures have been investigated by employing density functional theory based …

Motivated by the successful preparations and extraordinary properties of blue phosphorus
(BP) and Janus MoSSe monolayer, we constructed the van der Waals (vdW) …

The theoretical construction of two-dimensional materials to generate the van der Waals
heterostructures (vdWHs) has recently been impersonated as a fascinating means for …

The structural, mechanical and electronic properties of the MoSSe/WSSe van der Waals
(vdW) heterostructure under various degrees of horizontal and vertical strain are …

In this paper, the effect of BC 3, C 3 N and $ C_ {3} N_ {4} $ substrates on the atomic and
electronic properties of MoS 2 were systematically investigated using first-principles …

Trasition metal dichalcogenides with the Janus structures owe the intrinsic dipole, which can
be used as photocatalysts in water splitting. In this work, the electronic properties and …

Efficient carrier separation and suitable band edge position are necessary conditions for
photocatalytic water splitting. Based on density functional theory, the electronic properties …

Herein, using first‐principles calculations the structural and electronic properties of the
Ti2CO2 MXene monolayer with and without oxygen vacancies are systematically …