Native and radiation induced point defects in AlN and Sc-doped AlN

Yuri Osetsky, Mao-Hua Du, German Samolyuk, Steven J. Zinkle, and Eva Zarkadoula

Phys. Rev. Materials 6, 094603 – Published 15 September 2022

Abstract

We have performed first-principles calculations to investigate the electronic structure, configurations, formation, and binding energies of native and radiation induced point defects in pristine and Sc-doped wurtzite AlN. For the native defects, the nitrogen vacancy has the lowest formation energy in $p$ -type material while the aluminum vacancy has the lowest formation energy in $n$ -type material which is consistent with the previous studies. Several interstitial defect structures were modeled for Al, N, and Sc atoms. The effects of charge state on their relative stability were investigated. The binding energy of Sc with point defects was calculated and found to be dependent strongly on the defect type and charge state. The results obtained are discussed in light of the possible Sc effects on the radiation damage evolution in AlN. Thus the attraction of Sc atom to N vacancy and both Al and N interstitials reduces their mobility and increases Frenkel pair recombination distance.

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Received 12 December 2021
Revised 18 April 2022
Accepted 19 July 2022

DOI:https://doi.org/10.1103/PhysRevMaterials.6.094603

Physics Subject Headings (PhySH)

Density functional theory Interatomic & molecular potentials

Atoms Molecules Rare-earth doped crystals

Electron affinity

Density functional calculations Molecular dynamics

Atomic, Molecular & Optical

Authors & Affiliations

Yuri Osetsky ^1,*, Mao-Hua Du¹, German Samolyuk¹, Steven J. Zinkle^1,2, and Eva Zarkadoula ^1,†

¹Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA
²University of Tennessee, Knoxville, Tennessee, USA