Electronic structure calculations of defects in SiC, III-Nitrides, and 2D wide band gap semiconductors

NAISS 2023/5-566


NAISS Medium Compute

Principal Investigator:

Son Nguyen


Linköpings universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics



Diamond, SiC, III-Nitrides, and two dimensional wide band gap semiconductors are promising host materials for solid state quantum bits realized by point defect electron and nuclear spins and single photon emitters realized by bright light emitting single point defects. Relying on ab initio methods, point defects’ electronic structure and properties can be calculated with high accuracy and directly compared with experimental measurements. These capabilities not only allow one to identify the atomic configuration of unknown point defects but also provide useful insight to the physics of applicable point defects. In this project the electronic structure, zero-field splitting interaction, hyperfine interaction, electron-phonon interaction, and electrical and optical properties of magneto-optically active point defects in wide band gap semiconductors will be calculated within supercell formalism using DFT hybrid functionals methods. The parameters obtained from calculations will be compared with experimental data observed by electrical and optical and magnetic resonance measurements carried out at Linköping University (LiU).