Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation

Valley Hall effect in disordered monolayer MoS2 from first principles

Ferromagnetism in Transitional Metal-Doped MoS2 Monolayer.

Manipulating electronic and magnetic properties of two-dimensional (2D) transitional-metal dichalcogenides (TMDs) MX2 by doping has raised a lot of attention recently. By performing the first-principles calculations, we have investigated the structural, electronic, and magnetic properties of transitional metal (TM)-doped MoS2 at low and high impurity concentrations. Our calculation result indic...

Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field

: Using first-principles calculations, we investigate the adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO) on monolayer MoS2. The most stable adsorption configuration, adsorption energy, and charge transfer are obtained. It is shown that all the molecules are weakly adsorbed on the monolayer MoS2 surface and act as charge acceptors for the monolayer, except NH3 which is f...

Strain engineering of selective chemical adsorption on monolayer MoS2.

Nanomaterials are prone to influence by chemical adsorption because of their large surface to volume ratios. This enables sensitive detection of adsorbed chemical species which, in turn, can tune the properties of the host material. Recent studies discovered that single and multi-layer molybdenum disulfide (MoS2) films are ultra-sensitive to several important environmental molecules. Here we re...

First Principles Prediction of the Magnetic Properties of Fe-X6 (X = S, C, N, O, F) Doped Monolayer MoS2

Using first-principles calculations, we have investigated the electronic structure and magnetic properties of Fe-X6 clusters (X = S, C, N, O, and F) incorporated in 4 × 4 monolayer MoS2, where a Mo atom is substituted by Fe and its nearest S atoms are substituted by C, N, O, and F. Single Fe and Fe-F6 substituions make the system display half-metallic properties, Fe-C6 and Fe-N6 substitutions l...