Vacancy defects in the vertical heterostructures of graphene and MoS2

Facile synthesis of vacancy-induced 2H-MoS2 nanosheets and defect investigation for supercapacitor application

“…The differential charge density diagrams with different S vacancy defects show a substantial charge transfer, which is mainly ascribed to the redistribution of charge within the layer. 68 Most differential charge density graphs near the S vacancies are shown in blue, which means that electron loss occurs in the S vacancies. To summarize, S vacancies break symmetry and cause dangling bonds on adjacent Mo atoms, which allows interstitial states and improves conductivity.…”

Regulating the Metal Concentration for Selective Tuning of VS2/MoS2 Heterostructures toward Hydrogen Evolution Reaction in Acidic and Alkaline Media

“…The CBM of VMS1 emerged far apart from the vacuum level due to the formation of defects near the heterostructure junction region. 32,33 Therefore, the heterostructure shifted both the VBM and CBM, indicating a decrease in the band gap and augmented charge transferability. The shift in VBM and CBM is most pronounced in VMS1 as reflected in Table S2 and Figure 5.…”

Defects in graphene-based heterostructures: topological and geometrical effects

“…The results show that the energy of carbon imperfection was decreased by 0.06–0.54 eV, while that of S imperfection increased by 0.36–0.53 eV. 41 It is worth noting that the influence modes of imperfection on planar heterojunctions and vdW hybrid nanostructures were different; for instance, imperfection in the most momentous section of the planar h-BN/Gr hybrid nanostructure of two monolayers could influence the mechanical performance. The mechanics performance of planar h-BN/Gr nanostructures is affected by the connection method and chemical bond strength.…”

“…Their findings indicate that the imperfection of Gr have no crucial effect on the configuration or mass of the grown WS 2 sheet, but it has the crucial effect on the mutual effect between stacked stratum, thereby affecting the overall properties of the layers. 40 In 2021, W. Li et al 41 investigated the electronic and energy performance of imperfections in a Gr/MoS 2 vdW heterojunction by DFT theory. The results show that the energy of carbon imperfection was decreased by 0.06–0.54 eV, while that of S imperfection increased by 0.36–0.53 eV.…”