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

Abstract

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, Ed, along the direction parallel to the basal planes are smaller than those perpendicular to the basal planes. The minimum Ed 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 Ed 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.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4]
  1. Univ. of Tennessee, Knoxville, TN (United States). Department of Materials Science and Engineering
  2. Shanghai University (China). School of Materials Science and Engineering
  3. 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
  4. 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
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1422556
Alternate Identifier(s):
OSTI ID: 1418728
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 4; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Xi, Jianqi, Liu, Bin, Zhang, Yanwen, and Weber, William J. Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation. United States: N. p., 2018. Web. doi:10.1063/1.5009750.
Xi, Jianqi, Liu, Bin, Zhang, Yanwen, & Weber, William J. Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation. United States. doi:10.1063/1.5009750.
Xi, Jianqi, Liu, Bin, Zhang, Yanwen, and Weber, William J. Tue . "Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation". United States. doi:10.1063/1.5009750. https://www.osti.gov/servlets/purl/1422556.
@article{osti_1422556,
title = {Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation},
author = {Xi, Jianqi and Liu, Bin and Zhang, Yanwen and Weber, William J.},
abstractNote = {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, Ed, along the direction parallel to the basal planes are smaller than those perpendicular to the basal planes. The minimum Ed 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 Ed 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.},
doi = {10.1063/1.5009750},
journal = {Journal of Applied Physics},
number = 4,
volume = 123,
place = {United States},
year = {2018},
month = {1}
}

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