First Principles Study of Molybdenum Disulfide Electronic Structure

Can Reconstructed Se‐Deficient Line Defects in Monolayer VSe2 Induce Magnetism?

“…The large rhombus superstructure highlighted in Figure 1c corresponds to the moiré superstructure due to the lattice mismatch of VSe 2 (3.31 Å) and MoS 2 (3.12 Å). Using the unit cell values of bulk VSe 2 [24,25] and bulk MoS 2 [26] computed from DFT calculations, we obtain a rhombic moiré superstructure composed of a (17 × 17) VSe 2 supercell stacking atop a (18 × 18) MoS 2 supercell with a size of 27.4 nm 2 as shown in Figure 1b, in line with the experimental observation. The formation of the moiré superstructure is purely due to lattice mismatch without rotational misalignment, and an extremely small mismatch of 0.07% (Table S1, Supporting Information) is obtained.…”

Induced 2H-Phase Formation and Low Thermal Conductivity by Reactive Spark Plasma Sintering of 1T-Phase Pristine and Co-Doped MoS2 Nanosheets

“…This behavior seems to be in good agreement with the previous report on pristine bulk-MoS 2 composition. , At room temperature, all the samples exhibited a negative Seebeck coefficient (Figure a), indicating that electrons ( n -type) are the major carriers and turn to positive values at higher temperatures (T > 500 K) indicative of the holes ( p -type) dominating the transport properties. The band structure of the bulk 2H-MoS 2 is reported with an indirect bandgap of 1.29 eV and a Fermi level lying in the top of the valance band representative of the material’s native p -type character. , To explain the observed n -type conduction at room temperature, we hypothesize that the reactive sintering process causes partial sulfur volatilization, leading to an excess of Mo remaining in the van der Waals gap as already reported in other TMDC. , Self-intercalated Mo will therefore provide additional electrons to the system, leading to an extrinsic n -type character at room temperature. Then, the n – p -type transition implies that the temperature rising activates hole carriers and turns the character to the native p -type semiconductor at a medium temperature in agreement with the intrinsic MoS 2 band structure.…”

Emulating synaptic behavior in surface-functionalized MoS2through modulation of interfacial charge transferviaexternal stimuli

“…This value is in agreement with previously reported results. 27,28 The integrated value of the Crystal Orbital Hamilton Population (ICOHP), provides a good estimate for the bond strength. 15 Our calculated Mo-S bond strength values vary over a small range of À3.07 to À3.10 eV with an average bond distance of 2.42 Å.…”