| Full text | |
| Author(s): |
Fabris, Guilherme S. L.
[1]
;
Paskocimas, Carlos A.
[1]
;
Sambrano, Julio R.
[2]
;
Paupitz, Ricardo
[3]
Total Authors: 4
|
| Affiliation: | [1] Univ Fed Rio Grande do Norte, Dept Mat Engn, Mat Sci & Engn Postgrad Program, BR-59078970 Natal, RN - Brazil
[2] Sao Paulo State Univ, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP - Brazil
[3] Sao Paulo State Univ UNESP, Dept Phys, BR-13506900 Rio Claro, SP - Brazil
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | Materials Letters; v. 284, n. 2 FEB 1 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
A new class of 2D inorganic materials named octa-AlxGa(1-x)N (x =0, 0.25, 0.5, 0.75 and 1) with the octagraphene architecture is theoretically investigated by Density Functional Theory simulations. It was found that the energy band gap increased with the introduction of Al atoms. The calculated Young modulus is within the range (46.02 N/m <= Y-2D <= 53.66 N/m) and Poisson's ratio within (0.733 <= v <= 0.783), while frequency calculations reveal that these structures are dynamically stable. Energetic barriers for Li, Na and K diffusion were also studied and were found values lower than those calculated for octagraphene in a previous work. (c) 2020 Elsevier B.V. All rights reserved. (AU) | |
| 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 |
| FAPESP's process: | 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization |
| Grantee: | Julio Ricardo Sambrano |
| Support Opportunities: | Regular Research Grants |