Fabris, Guilherme S. L.
Paskocimas, Carlos A.
Sambrano, Julio R.
Total Authors: 4
 Univ Fed Rio Grande do Norte, Dept Mat Engn, Mat Sci & Engn Postgrad Program, BR-59078970 Natal, RN - Brazil
 Sao Paulo State Univ, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP - Brazil
 Sao Paulo State Univ UNESP, Dept Phys, BR-13506900 Rio Claro, SP - Brazil
Total Affiliations: 3
FEB 1 2021.
Web of Science Citations:
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)