Hexagonal boron-carbon fullerene heterostructures; Stable two-dimensional semiconductors with remarkable stiffness, low thermal conductivity and flat bands

Published: 13 July 2023| Version 1 | DOI: 10.17632/tgszs66spj.1
Contributor:
Bohayra Mortazavi

Description

Data for the manuscript "Atomic-Structures.zip" folder includes the Lattices, find "Lattices.jpg" for the illustration of atomic structures. "Electronic-properties.zip" folder includes the electronic properties of every structure. Note that HIGH_SYMMETRY_POINTS for every structure are obtained using the VASPKIT package. "Train-Data.cfg" includes the complete AIMD training datasets for the training of MTP. "p.mtp" is the fitted MTP for the evaluation of mechanical and thermal properties

Files

Institutions

  • Leibniz Universitat Hannover

Categories

Two-Dimensional Material

Funders

Licence