Applied Surface Science, Vol.409, 85-90, 2017
Stability, electronic and thermodynamic properties of aluminene from first-principles calculations
Using first-principles calculations based on density functional theory (DFT), we have investigated the structure stability and electronic properties of both buckled and 8-Pmmn phase aluminene. Phonon dispersion analysis reveals that the buckled and 8-Pmmn aluminene are dynamically stable. The band structure shows that both the buckled and 8-Pmmn aluminene exhibit metallic behavior. Finally, the thermodynamic properties are investigated based on phonon properties. (C) 2017 Elsevier B.V. All rights reserved.