Low-Frequency Raman Active Modes of Twisted Bilayer MoS2

Published: 15 May 2024| Version 1 | DOI: 10.17632/x7nggt84vx.1
Brandon Klein, Liangbo Liang, Vincent Meunier


These are the relaxed structures corresponding to all the systems studied in "Low-Frequency Raman Active Modes of Twisted Bilayer Mo2" by B. Klein, L. Liang, and V. Meunier. The symmetry information is readable in the CIF file and each file can be visualized with standard software, e.g., VESTA (https://jp-minerals.org/vesta/en/) and manipulated with standard packages such as ASE (https://wiki.fysik.dtu.dk/ase/).


Steps to reproduce

These files were obtained by solving equation $\cos \theta = \frac{3p^2 - q^2}{3p^2 + q^2}$ for $p$ and $q$ leading to a commensurate supercell with $N$ unit cell repeats, with $N = \frac{3p^2 + q^2}{(\frac{2}{gcd(pq,2)})^2gcd(p,3)}.$. The angles considered here correspond to supercells with less than 1,305 atoms. This leads to the following twist angles, with corresponding symmetry provided as well: 60.0 (P-3m1), 52.7 (P3), 49.0 (P3), 38.2 (P3), 27.8 (P3), 26.0 (P321), 25.0 (P321), 24.4 (P3), 23.5 (P3), 21.8 (P321), 13.2 (P321), 6.0 (P321), 3.9 (P3), 0.0 (P3m1). The symmetrization was completed using the SPGLIB package (https://spglib.github.io/spglib/) with a 10-5 threshold.


Rensselaer Polytechnic Institute, Johns Hopkins University, Pennsylvania State University


Crystal Structure