Electronic structure, optical properties, and thermoelectric properties of Mg-doped GaN materials

Abstract

This work was based on first principles calculations and investigated the electronic structure, optical properties, and thermoelectric properties of Mg doped GaN bulk materials. It analyzed the effect of Mg impurities defects on the properties of GaN bulk materials. Mg doping can transform GaN materials into p-type semiconductors, which is crucial for achieving p-n junctions or p-type layers in GaN based electronic devices. The calculation results showed that Mg_N-GaN and Mg_Interstitial-GaN(Mg_I-GaN) belong to n-type doping, while Mg_Ga-GaN belongs to p-type doping. In addition, the optical properties and thermoelectric properties of different GaN doping models were calculated. It was found that the maximum ZT values of the Mg_N-GaN, Mg_Ga-GaN, Mg_I-GaN doping models reached 4.46, 5.09 and 5.35, respectively. The Mg impurities can help improve the ZT value of semiconductors compared to intrinsic GaN material. This research result has significance for the application of GaN based semiconductor materials in thermoelectric fields.