Due to the recent expanding interest in two-dimensional layered materials, molybdenum
disulfide (MoS2) has been receiving much research attention. Having an ultrathin layered …

Unlike zero-dimensional quantum dots, one-dimensional nanowires/nanorods, and three-
dimensional networks or even their bulk counterparts, the charge carriers in two …

Two-dimensional transition metal dichalcogenides (TMDs), an emerging family of layered
materials, have provided researchers a fertile ground for harvesting fundamental science …

Point defects in semiconductors can trap free charge carriers and localize excitons. The
interaction between these defects and charge carriers becomes stronger at reduced …

We present an extensive first-principles study of a large set of native defects in MoS 2 in
order to find out the types and concentrations of the most important defects in this system …

Transition-metal dichalcogenides (TMDs) have emerged in recent years as a special group
of two-dimensional materials and have attracted tremendous attention. Among these TMD …

Density functional theory is used to systematically study the electronic properties of doped
MoS 2 monolayers, where the dopants are incorporated both via S/Mo substitution or as …

By combining high-resolution transmission electron microscopy experiments and first-
principles calculations, we study production, diffusion, and agglomeration of sulfur …

The discovery of graphene has created a great sensation in chemistry, physics, materials
science, and related areas. The unusual properties of graphene have aroused interest in …

We investigate the electronic and magnetic properties of Mn-doped monolayer MoS 2 using
a combination of first-principles density functional theory (DFT) calculations and Monte Carlo …