2D metals are emerging materials in the 2D nanomaterials family and a rapid development is seen in the past few years. The properties of material that play a crucial role to determine their application in various fields need to be explored. Herein, a patch consisting of seven to nine coinage metal (Cu, Ag, and Au) atoms is created in the pore of graphene. Electronic properties, work function, and the interaction energy using periodic energy decomposition analysis (pEDA) of the materials are calculated using density functional theory (DFT). Carbon monoxide (CO) adsorption studies on these surfaces are also performed. All the metal atoms are found to align themselves in hexagonal arrangement in the graphene pore. All the materials with an exception of eight‐Au‐patched graphene are found to be metallic. The eight‐Au‐patched graphene is a low bandgap semiconductor exhibiting a direct bandgap of 0.23 eV. CO molecule adsorbs strongly on Cu‐patched surfaces in comparison to Ag‐ and Au‐patched surfaces. The interaction energy of CO is observed to be higher on seven‐Cu‐patched graphene as compared with Ag‐ and Au‐patched graphene.

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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.

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The scrutiny of molecular photoswitches has received utmost attention owing to their plethora of promising applications. Bicyclooctadiene/Tetracyclooctane (BOD/TCO) couple is recently recognized as a suitable photoswitching system for molecular solar...