The Effect of Edge Termination In article number 2205800, Humberto Terrones, Ana Laura Elías, Mauricio and co-workers demonstrate the importance atomic edge termination in determining spatial distribution substitutional dopants 2D transition metal dichalcogenide (TMD) hexagonal monolayers. Preferential iron vanadium doping occurs on sulfur-terminated edges monolayers, causing a decrease photolu...

In article number 2100091, Yang, Zhang, and co-workers realize in situ substitutional oxygen doping of 2-inch wafer-scale monolayer MoS2 through chemical vapor deposition. The doped films (MoS2-xOx) are uniform with tunable levels their bandgaps decrease the increased concentrations. Wafer-scale MoS2-xOx hold promise on practical applications for high-performance large-scale 2D electronic devic...

Si is an important anode material for the next generation of Li ion batteries. Here the energetics and dynamics of Li atoms in bulk Si have been studied at different Li concentrations on the basis of first principles calculations. It is found that Li prefers to occupy an interstitial site as a shallow donor rather than a substitutional site. The most stable position is the tetrahedral (T(d)) si...

The electronic and adsorption properties of graphene can be changed significantly through substitutional doping with nitrogen and nitrogen decoration of vacancies. Here ab initio density functional theory with a dispersion correction was used to investigate the stability, magnetic and adsorption properties of nine defects in graphene, including both nitrogen substitutional doping and nitrogen d...

Few- and single-layer MoS2 host substantial densities of defects. They are thought to influence the doping level, the crystal structure, and the binding of electron-hole pairs. We disentangle the concomitant spectroscopic expression of all three effects and identify to what extent they are intrinsic to the material or extrinsic to it, i.e., related to its local environment. We do so by using di...

Electronic structures of doped NaTaO3 compounds are of significant interest to visible light photocatalysis. This work involves the study of the band gap, band edge potentials, and thermodynamic stability of certain mono-doped and co-doped NaTaO3 systems, using DFT-PBE as well as hybrid (PBE0) functional calculations. Doping of certain non-magnetic cations (Ti, V, Cu, Zn, W, In, Sn, Sb, Ce, and...

TM@ZniSi nanoclusters have been characterized by means of the Density Functional Theory, in which Transition Metal (TM) stands from Y to Cd, and i = 12 and 16. These two nanoclusters have been chosen owing to their highly spheroidal shape which allow for favored endohedral structures as compared to other nanoclusters. Doping with TM is chosen due to their magnetic properties. In similar cluster...

Abstract Chemical substitution is a promising route for the exploration of rich variety doping- and/or disorder-dependent collective phenomena in low-dimensional quantum materials. Here we show that transition metal dichalcogenide alloys are ideal platforms to this purpose. In particular, demonstrate emergence superconductivity otherwise metallic single-layer TaSe 2 by minute electron doping pr...