The influence of N-vacancy on the electronic and optical properties of bulk InN nitrides

Indium nitride (InN) is a promising semiconductor nitride for the application of high power electronic, optoelectronic and light emitting diodes (LED). However, the role of N-vacancy on the optical and electronic properties of the bulk InN is unknown. Here, the role of N-vacancy on the structural, optical and electronic properties of the bulk InN was studied by the first-principles calculations. The result shows that the N-vacancy is thermodynamic stability in bulk InN. The result demonstrates the ultraviolet properties of bulk InN. However, the Nvacancy results in the visible light shifted optical adsorption for the hexagonal and cubic (F-43m) InN. The calculated band gap of the hexagonal and cubic (Fm-3m) InN is 0.002 eV and 0.192 eV. However, the cubic (F43m) InN shows the metallic behaviour. N-vacancy leads to the semiconductor to metal transition for the hexagonal and cubic (Fm-3m) InN. Naturally, the change of electronic properties is that the N-vacancy accelerates the electronic transfer of N-2p state near the Fermi level.

Automated summary

The study reveals that N-vacancy in bulk InN is thermodynamically stable, affecting its optical and electronic properties and leading to changes in band gaps and metallic behavior.