First-principles investigation of the effect of noble metals on the electronic and optical properties of GaN nitride

To improve the electronic and optical properties of GaN nitride, here, the effect of four noble metals (Ag, Au, Ir and Pt) on the electronic and optical properties of GaN is studied by the first-principles calculations. The calculated result shows that the Ir-doped GaN has better stability compared to the other noble metal doping. It is found that these noble metals lead to the lattice expansion and volume expansion of GaN due to the discrepancy of valence electronic density. The calculated band gap of GaN is 1.651 eV. However, these noble metals doped GaN (except for Ir-doping) shows metallic behavior because the noble metal gives rise in N-2p state migration from the conduction band to the valence band. Importantly, the result demonstrates the ultraviolet properties of GaN. In particular, the additive noble metals result in absorption coefficient migration from the ultraviolet region to the visible light. As mentioned above, this work can open up a new path to improve the electronic and optical properties of GaN nitride.

Automated summary

This study investigates the effect of four noble metals (Ag, Au, Ir and Pt) on the electronic and optical properties of GaN using first-principles calculations. It is found that Ir-doped GaN exhibits better stability compared to other noble metal doping. The addition of noble metals leads to lattice and volume expansion of GaN, affecting its band gap. Furthermore, the study demonstrates the ultraviolet properties of GaN and the migration of absorption coefficient induced by the noble metals.