Two-Dimensional Transition Metal Dichalcogenides: A Theory and Simulation Perspective

S Gupta, JJ Zhang, J Lei, H Yu, M Liu, X Zou… - Chemical …, 2025 - ACS Publications
Two-dimensional transition metal dichalcogenides (2D TMDs) are a promising class of
functional materials for fundamental physics explorations and applications in next …

Gapless Surface Dirac Cone in Antiferromagnetic Topological Insulator

YJ Hao, P Liu, Y Feng, XM Ma, EF Schwier, M Arita… - Physical Review X, 2019 - APS
The recently discovered antiferromagnetic topological insulators in the Mn-Bi-Te family with
intrinsic magnetic ordering have rapidly drawn broad interest since its cleaved surface state …

Prediction of a two-dimensional organic topological insulator

ZF Wang, N Su, F Liu - Nano letters, 2013 - ACS Publications
Topological insulators (TI) are a class of materials exhibiting unique quantum transport
properties with potential applications in spintronics and quantum computing. To date, all of …

Topological semimetal nanostructures: from properties to topotronics

AQ Wang, XG Ye, DP Yu, ZM Liao - ACS nano, 2020 - ACS Publications
Characterized by bulk Dirac or Weyl cones and surface Fermi-arc states, topological
semimetals have sparked enormous research interest in recent years. The nanostructures …

Electronic structure of antimonene grown on Sb2Te3 (111) and Bi2Te3 substrates

T Lei, C Liu, JL Zhao, JM Li, YP Li, JO Wang… - Journal of Applied …, 2016 - pubs.aip.org
We explore the formation of single bilayer Sb (111) ultrathin film (Antimonene) on Bi 2 Te 3
and Sb 2 Te 3 substrates for the first time, which is theoretically predicated to be a robust …

Robust two-dimensional topological insulators in methyl-functionalized bismuth, antimony, and lead bilayer films

Y Ma, Y Dai, L Kou, T Frauenheim, T Heine - Nano letters, 2015 - ACS Publications
One of the major obstacles to a wide application range of the quantum spin Hall (QSH) effect
is the lack of suitable QSH insulators with a large bulk gap. By means of first-principles …

Effect of amidogen functionalization on quantum spin Hall effect in Bi/Sb (111) films

S Li, W Ji, S Hu, C Zhang, S Yan - ACS applied materials & …, 2017 - ACS Publications
Knowledge about chemical functionalization is of fundamental importance to design novel
two-dimensional topological insulators. Despite theoretical predictions of quantum spin Hall …

Experimental Observation of Dirac-like Surface States and Topological Phase Transition in Films

C Yan, J Liu, Y Zang, J Wang, Z Wang, P Wang… - Physical review …, 2014 - APS
The surface of a topological crystalline insulator (TCI) carries an even number of Dirac
cones protected by crystalline symmetry. We epitaxially grew high-quality Pb 1− x Sn x Te …

The nontrivial electronic structure of Bi/Sb honeycombs on SiC (0001)

CH Hsu, ZQ Huang, FC Chuang, CC Kuo… - New Journal of …, 2015 - iopscience.iop.org
We discuss two-dimensional (2D) topological insulators (TIs) based on planar Bi/Sb
honeycombs on a SiC (0001) substrate using first-principles computations. The Bi/Sb planar …

Computational design of two‐dimensional topological materials

ZF Wang, KH **, F Liu - Wiley Interdisciplinary Reviews …, 2017 - Wiley Online Library
The progress in science and technology is largely boosted by the continuous discovery of
new materials. In recent years, the state‐of‐art first‐principles computational approach has …