First principle investigations of the structural, electronic, magnetic, and optical properties of GaN co-doped with carbon and gold (C-Au@GaN)

In the current research, we studied the effect of Au mono- and (C, Au) co-doping effect on the electronic, structural, magnetic and optical properties of the GaN systems in order to determine their photonic and opto-electronic potential applications. We employed the PBE-GGA method using the density functional theory in the Wien2k. The Au d-states provided the easy transfer of electrons from valence to conduction band in the Au mono-and (C, Au) co-doped GaN. The GaN turns magnetic upon doping with gold and (C, Au) co-doping. Furthermore, the optical absorption spectra of gold and (C, Au) co-doped GaN found to have absorption peaks in the high energy region (blueshift), predicting these materials as useful for the UV optoelectronic applications.

Automated summary

The research investigated the effects of Au mono- and (C, Au) co-doping on GaN systems, revealing changes in electronic, structural, magnetic, and optical properties that could be beneficial for photonic and opto-electronic applications.