We found that (HS)G/MoS 2, D1SвЂ“(HS)G/MoS 2 and U1SвЂ“(HS)G/MoS 2 materials have non-magnetic properties, and 2SвЂ“(HS)G/MoS 2 and 3SвЂ“(HS)G/MoS 2 materials have magnetic properties. To study the magnetic properties of materials, we have carried out DoS and PDoS calculations. The barrier height of Dirac cones from Fermi energy level of (HS)G/MoS 2, (D1SвЂ“(HS)G/MoS 2, U1SвЂ“(HS)G/MoS 2, 2SвЂ“(HS)G/MoS 2 and 3SвЂ“(HS)G/MoS 2 ) materials have values 0.56 eV, 0.62 eV, 0.62 eV, 0.64 eV and 0.65 eV, respectively, which means they have metallic properties. The Dirac cone is formed in conduction band of the materials mentioned above. From band structure calculations, we found that (HS)G/MoS 2, (D1SвЂ“(HS)G/MoS 2, U1SвЂ“(HS)G/MoS 2, 2SвЂ“(HS)G/MoS 2 and 3SвЂ“(HS)G/MoS 2 ) materials have n -type Schottky contact. We found that both (HS)G/MoS 2 and S sites vacancy defects in (HS)G/MoS 2 (D1SвЂ“(HS)G/MoS 2, U1SвЂ“(HS)G/MoS 2, 2SвЂ“(HS)G/MoS 2 and 3SвЂ“(HS)G/MoS 2 ) are stable materials, and atoms in defects structures are more compact than in pristine (HS)G/MoS 2 structure. All the structures are optimized and relaxed by BFGS method using computational tool Quantum ESPRESSO (QE) package. In this work, we investigated the geometrical structures, electronic and magnetic properties of S sites vacancy defects in heterostructure graphene/molybdenum disulphide ((HS)G/MoS 2 ) material by performing first-principles calculations based on spin polarized Density Functional Theory (DFT) method within van der Waals (vdW) corrections (DFT-D2) approach.

Garpehene and mos2 quantumwise