Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation

Xi, Jianqi; Liu, Bin; Zhang, Yanwen; Weber, William J.

doi:10.1063/1.5009750

Title: Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation

Journal Article · Tue Jan 30 00:00:00 EST 2018 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5009750· OSTI ID:1422556

^[1]; Liu, Bin ^[2];

^[3];

^[4]

Univ. of Tennessee, Knoxville, TN (United States). Department of Materials Science and Engineering
Shanghai University (China). School of Materials Science and Engineering
Univ. of Tennessee, Knoxville, TN (United States). Department of Materials Science and Engineering ; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Univ. of Tennessee, Knoxville, TN (United States). Department of Materials Science and Engineering ; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Ab initio molecular dynamics simulations of low energy recoil events in wurtzite AlN have been performed to determine threshold displacement energies, defect production and evolution mechanisms, role of partial charge transfer during the process, and the influence of irradiation-induced defects on the properties of AlN. Here, the results show that the threshold displacement energies, E_d, along the direction parallel to the basal planes are smaller than those perpendicular to the basal planes. The minimum E_d values are determined to be 19 eV and 55 eV for N and Al atom, respectively, which occur along the [$$\overline{11}20$$] direction. In general, the threshold displacement energies for N are smaller than those for Al atom, indicating the N defects would be dominant under irradiation. The defect production mechanisms have been analyzed. It is found that charge transfer and redistribution for both the primary knock-on atom and the subsequent recoil atoms play a significant role in defect production and evolution. Similar to the trend in oxide materials, there is a nearly linear relationship between E_d and the total amount of charge transfer at the potential energy peak in AlN, which provides guidance on the development of charge-transfer interatomic potentials for classic molecular dynamics simulations. Finally, the response behavior of AlN to low energy irradiation is qualitatively investigated. The existence of irradiation-induced defects significantly modifies the electronic structure, and thus affects the magnetic, electronic and optical properties of AlN. In conclusion, these findings further enrich the understanding of defects in the wide bandgap semiconductor of AlN.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1422556

Alternate ID(s):: OSTI ID: 1418728

Journal Information:: Journal of Applied Physics, Vol. 123, Issue 4; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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