Investigating structural, electronic, magnetic, and optical properties of Zr doped and Ti-Zr co-doped GaN for optoelectronic applications

Search of new novel materials for bringing advancement in the field of energy storage and optical materials is tremendously growing in order to meet future challenges. Gallium nitride (GaN) shows exceptional optoelectronic behavior which is highly needed for production of optoelectronic devices. Therefore, in this research study, we investigate the structural, electronic, magnetic, and optical properties of pure GaN, titanium doped GaN (Ti@GaN), zirconium doped GaN (Zr@GaN) and Ti-Zr co-doped GaN using the Wien2k code. Proactive role of dopants Ti and Zr d-states is observed which appreciably tune electronic properties. GaN remains non-magnetic after zirconium substitution with Ga atom however, Ti doping and Ti-Zr co-doping produce magnetism into GaN with total magnetic moments of 0.99 μB, and 1.503 μB, respectively. Substitution of Ti/Zr into GaN may be more favorable at N-rich conditions due to lower formation energy. Absorption spectrum of Ti@GaN and Zr@GaN show blueshift while for Ti-Zr@GaN material exhibit redshift. However, absorption spectra of both proposed materials significantly enhanced in the UV region which propose their potential uses in the high power UV optoelectronics, spintronics, photonics devices and in solid state nano-emitters.