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Updated: Feb 23, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
The prediction of a family group of two-dimensional node-line semimetals
Yuan-Jun Jin1, Rui Wang, Jin-Zhu Zhao
1Department of Physics, South University of Science and Technology of China, 518055 Shenzhen, China. xuh@sustc.edu.cn tong.sy@sustc.edu.cn.
Abstract:
Using first-principles calculations, we predict a family group of two-dimensional semimetals MX (M = Pd, Pt; X = S, Se, Te), which has a zig-zag type mono-layer structure in the Pmma (no. 41) layer group. Band structure analysis reveals that node-line features are caused by band inversion and the inversion exists even in the absence of spin-orbital-coupling. First-principles calculations show the robust lattice stability of these predicted materials. This work provides the possibility of making a group of novel two-dimensional materials with semimetal features.
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