Abstract

The continued interest in 2D carbon allotropes stems from their unique structural and electronic characteristics, which are crucial for diverse applications. This work theoretically introduces PHOTH-Graphene (PHOTH-G), a novel 2D planar carbon allotrope formed by 4-5-6-7-8 carbon rings. PHOTH-G emerges as a narrow band gap semiconducting material with low formation energy, demonstrating good stability under thermal and mechanical conditions. This material has slight mechanical anisotropy with Young modulus and Poisson ratios varying between 7.08-167.8 GPa and 0.21-0.96. PHOTH-G presents optical activity restricted to the visible range. Li atoms adsorbed on its surface have a migration barrier averaging 0.38 eV.

Details

Title
PHOTH-graphene: a new 2D carbon allotrope with low barriers for Li-ion mobility
Author
Santos, E. A. J. 1 ; Lima, K. A. L. 1 ; Mendonça, F. L. L. 2 ; Silva, D. A. da 3 ; Giozza, W. F. 2 ; Junior, L. A. Ribeiro 1 

 University of Brasília, Institute of Physics, Brasília, Brazil (GRID:grid.7632.0) (ISNI:0000 0001 2238 5157); University of Brasília, Computational Materials Laboratory, LCCMat, Institute of Physics, Brasília, Brazil (GRID:grid.7632.0) (ISNI:0000 0001 2238 5157) 
 University of Brasília, Department of Electrical Engineering, Faculty of Technology, Brasília, Brazil (GRID:grid.7632.0) (ISNI:0000 0001 2238 5157) 
 University of Brasília, Professional Postgraduate Program in Electrical Engineering - PPEE, Brasília, Brazil (GRID:grid.7632.0) (ISNI:0000 0001 2238 5157) 
Pages
9526
Publication year
2024
Publication date
2024
Publisher
Nature Publishing Group
e-ISSN
20452322
Source type
Scholarly Journal
Language of publication
English
ProQuest document ID
3046139364
Copyright
© The Author(s) 2024. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.