Quantum capacitive response of 2D aluminium under GW approximation

• Main Author: Guana, Dominic P.
• Format: text
• Language: English
• Published: Animo Repository 2015
• Online Access: https://animorepository.dlsu.edu.ph/etd_masteral/4766
• Institution: De La Salle University

The quantum capacitive response of 2D aluminum was calculated using GW approximations. Density functional theory revealed that its lattice constant was 4.41 Å… with a bond distance of 2.55 Å…. Calculations of its band structures at 51x51x1 k-point mesh revealed that there exist a Dirac cone near 1.4 eV. Its conductivity was determined to be 2.4x1020 S/m/sec, about 12 times more conductive than graphene using similar parameters. A supercell was constructed to investigate the capacitive response of 2D aluminum upon depression. GW band energies were obtained to compute the quantum capacitance. Results showed that 2D aluminum exhibited a negative quantum capacitance with an increase in magnitude until a depression of 1.2 Å…. Investigation of the local density of states and band occupancies revealed that the changes in quantum capacitance was accompanied by the shifting of band peaks from valence to the conduction bands and increase in conduction band electron occupancies in point an effect that maybe correlated to the bond stretching between aluminum to aluminum atoms. The demonstrated quantum capacitive response of 2D aluminum can become crucial information in developing the next generation electromechanical systems for use in homes, hospitals, communications, transportations systems, weather predictions, and military. Moreover, the presence of the Dirac cone in its band structures as well as its calculated high conductivity may open opportunities in designing ultra-fast devices for spintronics and quantum computing applications.