Naoki Morishita^1*, Kenshin Komatsu², Motoharu Kitatani², Koichi Kusakabe²

1 Research and Development Directorate, Japan Aerospace Exploration Agency, Tsukuba, Ibaraki 305-8505, Japan

2 Graduate School of Science, University of Hyogo, Kamigori, Hyogo 678-1297, Japan

* Corresponding authors emails: morishi_es@yahoo.co.jp

DOI10.24435/materialscloud:3f-cy [version v1]

Publication date: May 23, 2025

How to cite this record

Naoki Morishita, Kenshin Komatsu, Motoharu Kitatani, Koichi Kusakabe, Tight-binding calculation files of modulated Dirac bands and integer hopping ratios in a honeycomb lattice of phenalenyl-tessellation molecules, Materials Cloud Archive 2025.81 (2025), https://doi.org/10.24435/materialscloud:3f-cy

Description

The dataset uploaded here records atomic positions, lattices vectors and Python scripts for tight-binding calculations related to the paper entitled "Modulated Dirac bands and integer hopping ratios in a honeycomb lattice of phenalenyl-tessellation molecules." In a family of nanographene called phenalenyl-tessellation molecules (PTMs), two types of zero modes appear: one is uniformly extended over the entire molecule and the other is localized around vacancies. Therefore, it is expected that energy bands reflecting the properties of these two types of zero modes will appear in a honeycomb PTM (H-PTM). In this study, we show that modulated energy gap and the Fermi velocity of Dirac bands appear in H-PTMs and that the effective two-site model has positive integer hopping ratios based on the uniformly extended zero mode and the number of connections between PTMs. Furthermore, we find that the localized zero modes around vacancies can coexist with the modulated Dirac bands. The tight-binding calculations confirm that modulated Dirac bands with integer hopping ratios and coexisting localized zero modes that are consistent with analytical solutions for H-PTMs.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:a5fa59cfea48ecfbe0da56844a4b4602	662 Bytes	Readme file
Dataset_TB_Calc.zip MD5md5:fc3c0b5d2aea27e7091ed872d3e0a3b3	291.0 KiB	Dataset of atomic positions(.xyz), lattices vectors(.csv) and Python scripts(.py) for tight-binding calculations

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

graphene honeycomb lattice band gap flat bands tight-binding model