A DFT STUDY OF THE ELECTRONIC, OPTICAL, AND MECHANICAL PROPERTIES OF A RECENTLY SYNTHESIZED MONOLAYER FULLERENE NETWORK

Published in 12/12/2023 - ISBN: 978-65-272-0088-8

Paper Title
A DFT STUDY OF THE ELECTRONIC, OPTICAL, AND MECHANICAL PROPERTIES OF A RECENTLY SYNTHESIZED MONOLAYER FULLERENE NETWORK
Authors
  • Raphael Tromer
  • Luiz A. Ribeiro
  • D. S. Galvao (Or); UNICAMP
Modality
Pôster
Subject area
Simulação computacional / Teoria
Publishing Date
12/12/2023
Country of Publishing
Brasil
Language of Publishing
Inglês
Paper Page
https://www.even3.com.br/anais/workshop-do-ineo-2023/614248-a-dft-study-of-the-electronic-optical-and-mechanical-properties-of-a-recently-synthesized-monolayer-fullerene-n
ISBN
978-65-272-0088-8
Keywords
Density Functional Theory, Electronic Properties, Optical Properties, Mechanical Properties, 2D C60 Crystals
Summary
Very recently, a single-crystal 2D carbon material with a semiconducting bandgap of about 1.6 eV, named monolayer quasi-hexagonal-phase fullerene (C60), was experimentally realized overcoming the problem of a null bandgap shown by other 2D carbon-based materials [1]. Through an organic cation slicing strategy, the exfoliation of quasihexagonal bulk single crystals yields the monolayer polymeric C60. The C60 2D crystals showed a large size via an interlayer bonding cleavage strategy. In these structures, C60 polymers form covalently bonded cluster cages of C60 in a plane. This clustering mechanism yielded two stable crystals of polymeric C60 in closely packed quasihexagonal (qHPC60) and quasi-tetragonal (qTPC60) phases. qHPC60 and qTPC60 exhibit high crystallinity and good thermodynamic stability. Their moderate bandgap and unique topological structure are desirable for developing new applications in nanoelectronics. Despite the insightful discussion on the physical properties of these 2D C60 crystals presented in the original work, a detailed description of their electronic, optical, and mechanical properties is still lacking. In this work, we used DFT simulations to investigate the electronic, optical, and mechanical properties of qHPC60 monolayers [2]. We restricted our study to the qHPC60 phase since no monolayer phase was experimentally observed for the qTPC60 one. The calculations were carried out within the framework of the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional for the exchange-correlation term. We chose the norm-conserving Troullier-Martins pseudopotential to describe the core electrons. The wave functions are based on localized atomic orbitals and a double-zeta plus polarization (DZP) basis set. We check that qHPC60 has a moderate direct electronic bandgap, with anisotropic mechanical properties. Their elastic modulus ranges between 50 and 62 GPa. The results for optical properties suggest that qHPC60 can act as UV collectors for photon energies until 5.5 eV since they present low reflectivity and refractive index greater than one. The estimated optical bandgap (1.5-1.6 eV) is in very good agreement with the experimental one (1.6 eV). [1] - Hou, L., Cui, X., Guan, B. et al. Synthesis of a monolayer fullerene network. Nature 606, 507–510 (2022). [2] - Tromer R. M., Ribeiro A. R., Galvao D. S., A DFT study of the electronic, optical, and mechanical properties of a recently synthesized monolayer fullerene network, Chemical Physics Letters, 804, (2022).
Title of the Event
Workshop do INEO 2023
City of the Event
Nazaré Paulista
Title of the Proceedings of the event
Anais do Workshop INEO 2023
Name of the Publisher
Even3
Means of Dissemination
Meio Digital

How to cite

TROMER, Raphael; RIBEIRO, Luiz A.; UNICAMP, D. S. Galvao (Or);. A DFT STUDY OF THE ELECTRONIC, OPTICAL, AND MECHANICAL PROPERTIES OF A RECENTLY SYNTHESIZED MONOLAYER FULLERENE NETWORK.. In: Anais do workshop INEO 2023. Anais...Nazaré Paulista(SP) Hotel Estância Atibainha, 2023. Available in: https//www.even3.com.br/anais/workshop-do-ineo-2023/614248-A-DFT-STUDY-OF-THE-ELECTRONIC-OPTICAL-AND-MECHANICAL-PROPERTIES-OF-A-RECENTLY-SYNTHESIZED-MONOLAYER-FULLERENE-N. Access in: 04/11/2024

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