2017/12/20 by Sergio Bravo, J. D. Correa, Julián David Correa +2 · 37 citations
Materials Science · Mathematics · Physics and Astronomy · #2D Materials and Applications #Ab initio #Absorption (acoustics) #Computer science #Condensed matter physics #Density functional theory #Electronic band structure #Electronic structure #Graphene #Graphene nanoribbons #Graphene research and applications #Interpretation (philosophy) #Materials science #Mathematics #Molecular physics #Nanostructure #Nanotechnology #Parametrization (atmospheric modeling) #Physics #Quantum #Quantum and electron transport phenomena #Quantum dot #Quantum mechanics #Symmetry (geometry) #Tight binding #cond-mat.mtrl-sci
paper · pdf · doi:10.1038/s41598-018-29288-8
published in Scientific Reports 8(1), 11070 (Nature Portfolio) · 7 pages, 7 figures
arxiv created 2017/12/20 · openalex publication_date 2018/07/17 · openalex created_date 2019/07/30 · arxiv updated 2020/12/25 · openalex updated_date 2026/08/05
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory calculations for single-layer penta-graphene, showing a very good global agreement. We apply this parameterization to penta-graphene nanoribbons, achieving an adequate description of quantum-size effects. Additionally, a symmetry-based analysis of the energy band structure and the optical transitions involved in the absorption spectra is introduced, allowing for the interpretation of the optoelectronic features of these systems.