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Title: Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry

Abstract

We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in B As. We find that As B antisites, boron-related defects such as V B, B As, and B i-V B complexes, and antisite pairs are the dominant intrinsic defects. Native B As is expected to exhibit p-type conduction due to the acceptor-type characteristics of V B and BAs. Among the common impurities we explored, we found that C substitutional defects and H interstitials have relatively low formation energies and are likely to contribute free holes. Interstitial hydrogen is surprisingly also found to be stable in the neutral charge state. Be B, Si As, and Ge As are suggested to be excellent shallow acceptors with low ionization energy (<0.03 eV) and negligible compensation by other point defects considered here. Yet, donors such as Se As, Te As Si B, and Ge B have a relatively large ionization energy (~0.15 eV) and are likely to be passivated by native defects such as B As and V B, as well as C As, H i, and H B. The hole and electron doping asymmetry originates frommore » the heavy effective mass of the conduction band due to its boron orbital character, as well as from boron-related intrinsic defects that compensate donors.« less

Authors:
 [1];  [1];  [1];  [1]
  1. Univ. of Michigan, Ann Arbor, MI (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1543896
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 113; Journal Issue: 21; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Chae, S., Mengle, K., Heron, J. T., and Kioupakis, E. Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry. United States: N. p., 2018. Web. doi:10.1063/1.5062267.
Chae, S., Mengle, K., Heron, J. T., & Kioupakis, E. Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry. United States. https://doi.org/10.1063/1.5062267
Chae, S., Mengle, K., Heron, J. T., and Kioupakis, E. Mon . "Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry". United States. https://doi.org/10.1063/1.5062267. https://www.osti.gov/servlets/purl/1543896.
@article{osti_1543896,
title = {Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry},
author = {Chae, S. and Mengle, K. and Heron, J. T. and Kioupakis, E.},
abstractNote = {We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that AsB antisites, boron-related defects such as VB, BAs, and Bi-VB complexes, and antisite pairs are the dominant intrinsic defects. Native BAs is expected to exhibit p-type conduction due to the acceptor-type characteristics of VB and BAs. Among the common impurities we explored, we found that C substitutional defects and H interstitials have relatively low formation energies and are likely to contribute free holes. Interstitial hydrogen is surprisingly also found to be stable in the neutral charge state. BeB, SiAs, and GeAs are suggested to be excellent shallow acceptors with low ionization energy (<0.03 eV) and negligible compensation by other point defects considered here. Yet, donors such as SeAs, TeAs SiB, and GeB have a relatively large ionization energy (~0.15 eV) and are likely to be passivated by native defects such as BAs and VB, as well as CAs, Hi, and HB. The hole and electron doping asymmetry originates from the heavy effective mass of the conduction band due to its boron orbital character, as well as from boron-related intrinsic defects that compensate donors.},
doi = {10.1063/1.5062267},
url = {https://www.osti.gov/biblio/1543896}, journal = {Applied Physics Letters},
issn = {0003-6951},
number = 21,
volume = 113,
place = {United States},
year = {2018},
month = {11}
}

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Cited by: 17 works
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