Your browser doesn't support javascript.
loading
On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study.
Monteiro, F F; Giozza, W F; Júnior, R T de Sousa; de Oliveira Neto, P H; Júnior, L A Ribeiro; Júnior, M L Pereira.
Afiliação
  • Monteiro FF; Institute of Physics, University of Brasília, Brasília, Brazil.
  • Giozza WF; Faculty of Technology, Department of Electrical Engineering, University of Brasília, Brasília, Brazil.
  • Júnior RTS; Faculty of Technology, Department of Electrical Engineering, University of Brasília, Brasília, Brazil.
  • de Oliveira Neto PH; Institute of Physics, University of Brasília, Brasília, Brazil.
  • Júnior LAR; Institute of Physics, University of Brasília, Brasília, Brazil.
  • Júnior MLP; Faculty of Technology, Department of Electrical Engineering, University of Brasília, Brasília, Brazil. marcelo.lopes@unb.br.
J Mol Model ; 29(7): 215, 2023 Jun 22.
Article em En | MEDLINE | ID: mdl-37347316
CONTEXT: Recently, a new 2D carbon allotrope named biphenylene network (BPN) was experimentally realized. Here, we use density functional theory (DFT) calculations to study its boron nitride analogue sheet's structural, electronic, and optical properties (BN-BPN). Results suggest that BN-BPN has good structural and dynamic stabilities. It also has a direct bandgap of 4.5 eV and significant optical activity in the ultraviolet range. BN-BPN Young's modulus varies between 234.4[Formula: see text]273.2 GPa depending on the strain direction. METHODS: Density functional theory (DFT) simulations for the electronic and optical properties of BN-BPN were performed using the CASTEP package within the Biovia Materials Studio software. The exchange and correlation functions are treated within the generalized gradient approximation (GGA) as parameterized by Perdew-Burke-Ernzerhof (PBE) and the hybrid functional Heyd-Scuseria-Ernzerhof (HSE06). For convenience, the mechanical properties were carried out using the DFT approach implemented in the SIESTA code, also within the scope of the GGA/PBE method. We used the double-zeta plus polarization (DZP) for the basis set in these cases. Moreover, the norm-conserving Troullier-Martins pseudopotential was employed to describe the core electrons.
Assuntos
Palavras-chave
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Carbono / Eletrônica Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Brasil País de publicação: Alemanha
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Carbono / Eletrônica Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Brasil País de publicação: Alemanha