One- and two-dimensional structures based on gallium nitride

Autor(es)

Fabris, Guilherme S. L. ^{[1, 2]} ; Paskocimas, Carlos A. ^[1] ; Sambrano, Julio R. ^[2] ; Paupitz, Ricardo ^[3]

Afiliação do(s) autor(es)

^[1] Univ Fed Rio Grande do Norte, Dept Mat Engn, BR-59078970 Natal, RN - Brazil

^[2] Sao Paulo State Univ, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP - Brazil

^[3] Sao Paulo State Univ, Phys Dept, BR-13506900 Rio Claro, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Solid State Chemistry; v. 303, NOV 2021.
• Citações Web of Science: 0

Resumo

Physical and chemical properties of non-conventional 2D and tubular structures constructed with combinations of Ga/N atoms are proposed and theoretically investigated. The structures were constructed taking as templates the architecture of Porous Graphene and Graphenylene. Density Functional Theory (DFT), considering periodic conditions was used to determine mechanical and electronic properties. Their mechanical stability was confirmed by verification of their compliance with Born-Huang conditions. Young modulus was found to be within the range 146 GPa <= Y <= 493 GPa, values quite lower than those found for graphene (Y similar to 1047.94 GPa). On the other hand, Poisson ratio for the 2d materials was found to be around 0.371. Electronic structure calculations reveal that this new class of materials are typically large band-gap semiconductors with gap openings going up to E-g similar to 6.0 eV. Their vibrational signatures were calculated in order to contribute to identify their presence in future experimental works. (AU)

• Processo FAPESP: 19/08928-9 - Modelagem e Simulações da Funcionalização de Nanotubos Porosos Inorgânicos
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 18/03961-5 - Métodos atomísticos aplicados ao estudo de propriedades estruturais e eletrônicas de nanomateriais
• Beneficiário: Ricardo Paupitz Barbosa dos Santos
• Modalidade de apoio: Auxílio à Pesquisa - Regular