Abstract Graphene/MoS 2 heterostructure (G/MS-H) has distinctive and superlative
electronic properties as it contains features of both graphene and MoS 2. Our first-principles …

Many strategies have been developed to overcome the critical obstacles of fast
recombination of photogenerated charges and the limited ability of semiconductor …

Herein, we present the detailed comparative study on geometric, electronic, optical and non-
linear optical response of alkalis and superalkalis doped twisted graphene. The results …

This paper presents first-principles density functional theory (DFT) calculations for the
structural, electronic, magnetic and optical properties of monolayer boron nitride (BN) doped …

In this paper, the structural, electronic, magnetic and optical properties of alkaline earth
metal (AEM) atom-doped monolayer graphene are investigated using first-principles …

Structural and optical properties of graphene with a vacancy and B, N, O and F doped
graphene have been investigated computationally using density functional theory (DFT). We …

Two-dimensional materials with intrinsic and large ferromagnetism have recently attracted
extensive interests due to their promising potential for spintronic applications. Here, we …

The structures, electronic and magnetic properties of the Fe x N y (x= 1–4, y= 1–4)
molecules adsorbed graphene have been investigated by using first-principles. The results …

Structural, electronic and magnetic properties of 3d transition metal tetraoxide TMO 4
superhalogen clusters doped single vacancy (SV) and divacancy (DV) monolayer graphene …

Spintronics is extremely important in the future development of information technology.
Notably, two-dimensional carbon materials with atomically thick and p-electron systems …