Electronic and optical properties of Er doped in AlN

Abstract

Using density functional theory combined GGA + U method, the structural, electronic and optical properties of rare earth Er substituted Al atom (Er Al ) and its complex with neighboring N vacancy (Er Al -V N ) in wurtzite AlN were investigated, respectively. Calculated results show that both defects induced quite localized Er-4f related defect donor levels in the band gap but had few effects on host electronic structures. Moreover, the calculated complex dielectric functions and other optical constants show that these two defects show clear bulk optical properties, only a small peak near the redshift edge appears for the complex defect. These results show that Er dopant AlN should be a good optical material candidate for optoelectronics application.

Engineering of Vacancy Defects in WS2 Monolayer by Rare‐Earth (Er, Tm, Lu) Doping: A First‐Principles Study

“…[38] Parasitic components caused by defect states are greatly reduced by filling vacancies with doped atoms. [39,40] Compared with charge transfer doping by surface adsorption, atomic bonds form in the crystalline structure by substitutional doping, which is more stable and key for device applications. [38] RE ions are usually doped in traditional insulating or semiconducting hosts for special functions and enhanced quantum yields due to their unique intra-4f electronic structures.…”