Density functional theory study of graphene adhesion on WX₂ (X = S and Se) monolayer: Role of atom vacancy and atomic reorganization defects

Abstract

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.

Structure, stability, and electronic and optical properties of TMDC–coinage metal composites: vertical atomically thin self-assembly of Au clusters

“…[10][11][12][13][14][15] Surface modifications including heterojunctions, interfaces, contacts, substitution, adatoms, vacancies, and defects considerably influence the properties of TMDCs, and thereby play a crucial role in device engineering. [16][17][18][19][20] Interface engineering is one of the promising strategies for altering or deriving outstanding properties in TMDCs that may provide novel functionalities in TMDCs-based devices. 1,21 Utmost attention has been devoted to customizing the interface and defect in TMDCs with an objective of enhancing the performance of nanoelectronics devices.…”

Electronic and photophysical properties of an atomically thin bowl-shaped beryllene encapsulated inside the cavity of [6]cycloparaphenylene (Ben@[6]CPP)

“…[1][2][3][4][5][6][7][8][9][10][11] The low dimensionality in these materials may surprisingly endow them with outstanding properties that makes them relevant for a myriad of practical applications. [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26] For instance, reducing the thickness of the metallic slab to a monoatomically thin membrane substantially improves their work function, and electronic and magnetic properties due to a reduction in their out-of-plane coordination. [27][28][29] Furthermore, in the context of catalysis, only the exposed surface in the bulk metal can be utilized for catalysing a chemical reaction, whereas singleatom catalysts (SACs) can achieve 100% atom utilization.…”

Density Functional Theory‐Based Calculations for 2D Hexagonal Lanthanide Metals

“…[1] Till date, a variety of 2D materials are known with intriguing structure, fascinating properties, and plethora of promising applications in numerous fields. [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] These 2D materials have received widespread attention because they exhibit outstanding features and properties in atomically thin 2D as compared with their bulk counterparts. [21][22][23][24][25][26][27][28][29] Their properties can be modified by chemical doping, creating vacancy/defect, or by the formation of heterostructures with the other 2D materials.…”