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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

One- and two-dimensional structures based on gallium nitride

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Fabris, Guilherme S. L. [1, 2] ; Paskocimas, Carlos A. [1] ; Sambrano, Julio R. [2] ; Paupitz, Ricardo [3]
Total Authors: 4
[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
Total Affiliations: 3
Document type: Journal article
Source: Journal of Solid State Chemistry; v. 303, NOV 2021.
Web of Science Citations: 0

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)

FAPESP's process: 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization
Grantee:Julio Ricardo Sambrano
Support Opportunities: Regular Research Grants
FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 18/03961-5 - Atomistic methods applied to the study of structural and electronic properties of nanomaterials
Grantee:Ricardo Paupitz Barbosa dos Santos
Support Opportunities: Regular Research Grants