Speaker
Description
GaAs is a semiconductor of the III-V family that is distinguished by its properties such as high electronic mobility, this property allows transistors to work at high frequencies. It also has a larger band gap than Si, so it maintains its properties at higher temperatures. However, by reducing the dimensionality of GaAs, the semiconductor behavior changes. In this work the structural, electronic and magnetic properties of two-dimensional GaAs are studied using Density Functional Theory as implemented in Quantum Espresso software. A PBE functional was used to model the correlation and exchange interactions. A conventional wurzite-type unit cell was used for the bulk energy calculations. In the case of two-dimensional GaAs, a 4x4x1 supercell was used. A cutoff energy of 40 Ry was used for the wavefunction expansion. A Monkhorst-Pack 7x7x5 lattice was used for the energy in the bulk and 7x7x5 for the energy in the two-dimensional system. DOS calculation was performed. Total energy calculations were also performed for the system with different vacancies: As vacancy and Ga vacancy. PDOS of the system with Ga vacancy presents a small shift in the energies of up and down spins.
Reference
Cipriano, Luis & Di Liberto, Giovanni & Tosoni, Sergio & Pacchioni, Gianfranco. (2020). Quantum Confinement in Group III-V Semiconductor 2D Nanostructures. Nanoscale. 12. 10.1039/D0NR03577G.
This work was supported by
NA
| Keywords | DFT, GaAs, bidimensional |
|---|---|
| Author approval | I confirm |
| Author will attend | I confirm |