Abstract 2D transition‐metal dichalcogenides (TMDs), which exhibit fascinating and fantastic
properties, have promising applications in future electronic devices and photoelectric …

To develop a universal and precise detection strategy that can be applied to water
contaminants of various sizes, we designed a particle-in-MoS2 coated cavity structure of …

First principle calculations are employed to calculate the electronic structure and magnetic
properties of transition-metal doped MoS 2 considering the effects of defect/defect complex …

Using density-functional theory calculations including a Hubbard U term we explore
structural stability, electronic and magnetic properties of Fe-doped MoS2 nanosheets. Unlike …

By means of first-principles computations within density functional theory, we systematically
investigated the adsorption energy, stable geometry, and magnetic and electronic properties …

We have carried out first-principles calculations and theoretical analysis to explore the
structural and electronic properties of MoS 2/nh-BN heterostructures consisting of monolayer …

The interfaces between silicene and substrate materials play important roles in the
electronic properties of the systems. High-buckled (HB) silicene synthesized on bulk MoS2 …

Intrinsic dipole moment is an important characteristic of Janus single-layer MoSSe. Tuning
the dipole moment would broaden the potential applications of Janus MoSSe in the field of …

Based on density functional theory using ab initio calculations, the electronic structure and
magnetic properties of the B-, C-, N-, O-, F-, Cl-, Br-, and I-doped MoS 2 monolayer are …

Single adsorption of different atoms on pristine two-dimensional monolayer MoS 2 have
been systematically investigated by using density functional calculations with van der Waals …