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• W4223898044 abstract "Rare-earth (RE) doped GaN is of interest for optoelectronics and spintronics and potentially for quantum applications. A fundamental understanding of the interaction between RE dopants and the semiconductor host is key to realizing the material's full potential. This work reports an investigation of lanthanide ($Ln$) defects in GaN using hybrid density-functional defect calculations. We find that all the $Ln$ dopants incorporated at the Ga lattice site, $Ln_{rm Ga}$ ($Ln$ = La--Lu), are stable as trivalent ions, but Eu and Yb can also be stabilized as divalent and Ce, Pr, and Tb as tetravalent. The location of $Ln$-related defect levels and the $Ln$ $4f$ states in the energy spectrum of the host material is determined from first principles. We elucidate the interplay between defect formation and electronic structure, including the $Ln$--N interaction, and the effect of doping on the local lattice environment. Optical properties are investigated by considering possible defect-to-band and band-to-defect transitions involving $Ln_{rm Ga}$ defects with in-gap energy levels, including broad charge-transfer transitions. These defects can also act as carrier traps and mediate energy transfer from the host into the $4f$-electron core of the $Ln$ ion which leads to sharp intra-$f$ luminescence." @default.
• W4223898044 created "2022-04-19" @default.
• W4223898044 creator A5000100841 @default.
• W4223898044 date "2022-04-15" @default.
• W4223898044 modified "2023-10-17" @default.
• W4223898044 title "Rare-earth defects in GaN: A systematic investigation of the lanthanide series" @default.
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• W4223898044 doi "https://doi.org/10.1103/physrevmaterials.6.044601" @default.
• W4223898044 hasPublicationYear "2022" @default.
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