Optoelectronic and vibrational structure of nitrogen vacancy-defected ErN

Abstract The electronic properties of the lanthanide nitrides are slowly yielding to experimental and theoretical probes. In this work the electronic, optical, and vibrational properties of stoichiometric and nitrogen vacancy doped ErN are studied using density functional theory with empirically-determined Hubbard parameter corrections. We report the band structure, finding that the material can be doped with electrons similar to other lanthanide nitrides. We discuss the effects of the dopant electrons on the optical and vibrational properties of the material in the context of application in optoelectronics. We find that limiting nitrogen vacancy defects in ErN is essential for retaining transparency at 0.81 eV, a technologically useful infrared intra-4 f transition, used for light emission in telecommunication. This work provides a foundation for understanding the electronic, optical, and vibrational properties when ErN is doped with nitrogen vacancies.