The effect of structural defects on the electron transport of MoS2 nanoribbons based on density functional theory

Abstract

Using non-equilibrium Green's function method and density functional theory, we study the effect of line structural defects on the electron transport of zigzag molybdenum disulfide (MoS 2) nanoribbons. Here, the various types of non-stoichiometric line defects greatly affect the electron conductance of MoS 2 nanoribbons. Although such defects would be lead to the electron scattering, they can increase the transmission of charge carriers by creating new channels. In addition, the presence of S bridge defect in the zigzag MoS 2 nanoribbon leads to more the transmission of charge carriers in comparison with the Mo-Mo bond defect. Also, we find that the different atomic orbitals and their bonding structure at the edge affect the electron conductance of MoS 2 nanoribbons. Moreover, we calculate the spin-dependent transport of MoS 2 nanoribbons and showed that the spin polarization increases at the non-zigzag edges and remains even in the presence of the defect. This study presents a deep understanding of created properties in MoS 2 nanoribbons due to the presence of structural defects.

Charge-induced phase transition in encapsulated HfTe2 nanoribbons

“…Although these strategies can yield rudimentary nanoribbons, the widths of the ribbons are usually too large to enable quantum confinement effects, and the ribbons typically have poorly-defined edges that compromise the electronic properties. [15] Some bottom-up techniques have also been demonstrated via nanowire-to-nanoribbon conversion, [16] reaction of patterned precursors on substrates, [17] and molecular beam epitaxy. [18] Such techniques may allow the possibility of fabricating nanoribbons in parallel, but the requirements of lithographic strategies or stringent ultrahigh vacuum molecular beam epitaxy conditions diminish the scalability of these techniques.…”

The Advanced Progress of MoS2 and WS2 for Multi-Catalytic Hydrogen Evolution Reaction Systems

“…Defect engineering shows tremendous significance in modulating the electronic properties of catalysts, bringing about surprising optimizations of physical and chemical properties to improve the intrinsic bottleneck, thereby boosting HER performance. Presently, considerable efforts have been made to induce point defects (0-dimensional defects), line defects (1-dimensional defects), surface defects (2-dimensional defects), and body defects (3-dimensional defects) into the inert plane and bulk to increase intrinsic potential activity [47][48][49][50][51][52][53][54]. To achieve efficiency and a low-cost approach to forming defects that boost HER performance, methods including chemical and physical etch, ball milling, interlayer regulation, and finely tuned synthesis steps were applied [47][48][49][50][51].…”

Revisited Catalytic Hydrogen Evolution Reaction Mechanism of MoS2

“…It is also possible to directly generate branchlike MoS 2 by controlling the proportion of precursors during the growth of MoS 2 , thereby increasing the edge site of MoS 2 [42][43][44][45][46][47][48]. Defect engineering and phase engineering are also strategies to regulate the catalytic hydrogen production performance of MoS 2 [49][50][51][52][53][54][55][56]. Although the catalytic hydrogen production performance of MoS 2 can be adjusted through various regulatory strategies, the corresponding catalytic mechanism is still very controversial.…”