Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides

GB Liu, D Xiao, Y Yao, X Xu, W Yao - Chemical Society Reviews, 2015 - pubs.rsc.org
Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged
as a new class of two-dimensional (2D) semiconductors with extraordinary properties …

Innovation and discovery of graphene‐like materials via density‐functional theory computations

Q Tang, Z Zhou, Z Chen - Wiley Interdisciplinary Reviews …, 2015 - Wiley Online Library
Inspired by the intensive studies of graphene, scientists have put extraordinary efforts in
exploring properties and phenomena involving noncarbon graphene‐like two‐dimensional …

Strain-dependent electronic and magnetic properties of MoS 2 monolayer, bilayer, nanoribbons and nanotubes

P Lu, X Wu, W Guo, XC Zeng - Physical Chemistry Chemical Physics, 2012 - pubs.rsc.org
We investigate the strain-dependent electronic and magnetic properties of two-dimensional
(2D) monolayer and bilayer MoS2, as well as 1D MoS2 nanoribbons and nanotubes using …

Strain-dependent modulation of conductivity in single-layer transition-metal dichalcogenides

M Ghorbani-Asl, S Borini, A Kuc, T Heine - Physical Review B—Condensed …, 2013 - APS
Quantum conductance calculations on the mechanically deformed monolayers of MoS 2 and
WS 2 were performed using the nonequlibrium Green's functions method combined with the …

Tuning Magnetism and Electronic Phase Transitions by Strain and Electric Field in Zigzag MoS2 Nanoribbons

L Kou, C Tang, Y Zhang, T Heine, C Chen… - The journal of …, 2012 - ACS Publications
Effective modulation of physical properties via external control may open various potential
nanoelectronic applications of single-layer MoS2 nanoribbons (MoS2NRs). We show by first …

A theoretical prediction of super high-performance thermoelectric materials based on MoS2/WS2 hybrid nanoribbons

Z Zhang, Y Xie, Q Peng, Y Chen - Scientific reports, 2016 - nature.com
Modern society is hungry for electrical power. To improve the efficiency of energy harvesting
from heat, extensive efforts seek high-performance thermoelectric materials that possess …

Spin-orbit-coupled quantum wires and Majorana fermions on zigzag edges of monolayer transition-metal dichalcogenides

RL Chu, GB Liu, W Yao, X Xu, D Xiao, C Zhang - Physical Review B, 2014 - APS
Majorana fermions, quantum particles with non-Abelian exchange statistics, are not only of
fundamental importance, but also building blocks for fault-tolerant quantum computation …

Edge modes in zigzag and armchair ribbons of monolayer MoS2

H Rostami, R Asgari, F Guinea - Journal of Physics: Condensed …, 2016 - iopscience.iop.org
We explore the electronic structure, orbital character and topological aspect of a monolayer
MoS 2 nanoribbon using tight-binding (TB) and low-energy ($\boldsymbol {k}\centerdot …

First-principles study of the structural and electronic properties of MoS2–WS2 and MoS2–MoTe2 monolayer heterostructures

Q Wang, P Wu, G Cao, M Huang - Journal of Physics D: Applied …, 2013 - iopscience.iop.org
Using first-principles calculations, we have systematically investigated the geometric and
electronic structure of MoS 2–WS 2 and MoS 2–MoTe 2 monolayer (ML) heterostructures …

Hydrogenation-induced edge magnetization in armchair MoS2 nanoribbon and electric field effects

F Ouyang, Z Yang, X Ni, N Wu, Y Chen… - Applied Physics …, 2014 - pubs.aip.org
We performed density functional theory study on the electronic and magnetic properties of
armchair MoS 2 nanoribbons (AMoS 2 NR) with different edge hydrogenation. Although …