Defects usually play an important role in the modification of the properties of materials. In this investigation, atom vacancy and atomic reorganization defects in various heterostructures obtained using different pristine (or defect-free) and defective transition metal dichalcogenides (TMDCs) with pristine and defective graphene have been studied using density functional theory (DFT) calculation. Results reveal that:(i) the contact of pristine and defective graphene with various pristine and defective TMDCs is energetically stable, (ii) the stability of these heterostructures driven by dispersion interaction, (iii) the presence of defect significantly influences the work function of the resulting heterostructure, (iv) the pristine graphene/pristine TMDCs heterostructures are metallic in nature with large Schottky barrier (Φ SBH ), (v) the heterostructures involving defective graphene are direct band gap semiconductors, (vi) the heterostructures involving defective WS 2 are also direct band gap semiconductors, and (vii) the SW defective graphene with pristine WS 2 /WSe 2 forms type-II heterojunction.

The information concerning dissociative adsorption of H2S on Li surface is inadequate and the mechanistic insight for its complete dissociation is yet to be explored. The present investigation aims to scrutinize the dissociative adsorption of H2S on Li(110) surface using density functional theory calculations. The climbing image nudged elastic band calculation was employed to unveil the relative energy profiles for S−H dissociation. To elucidate the components of interaction energy responsible for stabilizing the adsorbed moieties on the surface, periodic energy decomposition analysis was performed. A Car‐Parrinello molecular dynamics (CPMD) simulation was performed to understand the dynamic behaviour of H2S on Li(110). Results vividly demonstrates: (i) partially dissociated product with perpendicular S−H is comparatively stable than the parallel SH, (ii) completely dissociated moieties H/H/S are the most stable among all, (iii) dissociation of first S−H is barrierless and the second S−H dissociation is a low energy barrier reaction, (iv) complete dissociation of H2S occurs in a stepwise manner, (v) orbital and electrostatic contributions of the interaction energy plays a vital role in stabilizing the dissociated moieties, and (vi) stepwise dissociation of H2S was further reinforced by CPMD.

The properties of elemental metals have long been known, but the effect of two dimensionality on their electronic properties remain unclear. Scrutiny of the facet and thickness dependent electronic properties of ultrathin two‐dimensional (2D) metal layers is therefore of profound interest. Herein, an attention has been devoted to investigate the electronic properties of one to four atom thick layers of 45 elemental metal along (100), (110), (001)/(111) facets using density functional theory calculations. The result unveils that except 2D buckled honeycomb (bHC) Bi all other metals retain their conducting behavior in layered form. However, the band opening was observed in 2D bHC Na and K upon using HSE06 method. It is interesting to mention that the Dirac cone was observed in the electronic band structure of bHC Rb and Cs. The calculated WF value for monolayers substantially varies when compared with their corresponding multilayer and bulk.