Theoretical Prediction of Electronic Structure and Carrier Mobility in Single-walled MoS2 Nanotubes

Abstract

We have investigated the electronic structure and carrier mobility of armchair and zigzag single-walled MoS2 nanotubes using density functional theory combined with Boltzmann transport method with relaxation time approximation. It is shown that armchair nanotubes are indirect bandgap semiconductors, while zigzag nanotubes are direct ones. The band gaps of single-walled MoS2 nanotubes are along with the augment of their diameters. For armchair nanotubes (5 ≤ Na ≤ 14), the hole mobility raise from 98.62 ~ 740.93 cm2V−1s−1 at room temperature, which is about six times of the electron mobility. For zigzag nanotubes (9 ≤ Na ≤ 15), the hole mobility is 56.61 ~ 91.32 cm2V−1s−1 at room temperature, which is about half of the electron mobility.

Van Der Waals Heterostructures between Small Organic Molecules and Layered Substrates

“…h-BN is an insulating isomorph of G with covalent bonding boron and nitrogen atoms occupying the inequivalent positions, possessing a low dielectric constant. MoS2 is composed by one layer of Mo atoms stacked between two sulfide layers and used as channel materials in FETs because of its high on/off ratio, low sub-threshold swing value, and good carrier mobility [21][22][23][24]. G, MoS2, and h-BN are all chemically inert, avoiding bonding strongly when integrating with different dimensional crystals at the interface and leading to 2D-2D and 0D-2D (organic molecules-2D) van der Waals (vdW) heterostructures [25][26][27].…”

Chiral vectors-tunable electronic property of MoS2 nanotubes

“…For A10, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are both primaryly from Mo-dxy and Mo-dz 2 , yet secondly from S-py, S-px and Mo-dx 2 for HOMO, as well, Mo-dx 2 for LUMO. In contrast, for Z15, the HOMO are mainly composed of Mo-dx 2 , Mo-dz 2 and Mo-dxy, with a weak distribution from S-py and S-px, meanwhile, the LUMO of Mo-dxy and Mo-dz 2 , with Mo-dz 2 , which could be attributed to the different atomistic symmetry of two types NTs [2,29,30].…”

“…Analogous to carbon nanotubes, one-dimensional transitionmetal dichalcogenide (TMDC) nanotubes (NTs), such as MoS 2 [1][2][3] and WS 2 NTs [4], have attracted much attentions and prompted numerous studies because of their potential for a wide range of technological applications and also because they are of fundamental scientific importance [2]. Their intriguing properties, such as, high mobility, organiclike flexibility, large on/off ratio, excellent lubrication, and ultra-strength [5,6], render them applicable for many fields, relating to: field effect transistors [7], lubricants [8,9], optoelectronic [10,11] and luminescent devices [12], and electrochemical hydrogen storage [13].…”

Graphene-based nano-materials for lithium–sulfur battery and sodium-ion battery

“…[166] Similar to the reaction mechanism of Li with MoS 2 , [167] [168] [169]Na insertion and extraction into an idealized MoS 2 /rGO free-standing composite paper electrode could be depicted (Figure 23). As a graphene-like structure, monolayer MoS 2 could achieve a theoretical capacity of 335 mAh g −1 by double-side Na adsorption.…”