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

• Published in: Solid state communications 2024-10, Vol.390, p.115624, Article 115624
• Main Authors: Huang, Boyang, Liao, Hui, Song, Chunyan, Chen, Weihua, Yang, Ningxuan, Wang, Rui, Tang, Guanghui, Ji, Hongyu, Qi, Jiaming, Song, Tingting
• Format: Article
• Language: English
• Subjects: Electronic structure; GaN; Mg doping; Optical properties; Thermoelectric properties
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2024.115624

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 MgN-GaN and MgInterstitial-GaN(MgI-GaN) belong to n-type doping, while MgGa-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 MgN-GaN, MgGa-GaN, MgI-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. •Using density functional theory and exchange correlation functional GGA + U to calculate electrical properties.•The results showed that MgN-GaN and MgI-GaNbelong to n-type doping, while MgGa-GaN belongs to p-type doping.•The optical calculation results indicate that doping changes the static dielectric function and reflection spectrum.•The thermoelectric properties of the doped material have been improved with Mg doping.