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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 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 intrinsicmore » 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 Laboratory (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. 2018. "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 = {Mon Nov 19 00:00:00 EST 2018},
month = {Mon Nov 19 00:00:00 EST 2018}
}

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Works referencing / citing this record:

High Thermal Conductivity in Boron Arsenide: From Prediction to Reality
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Impurity-derived p -type conductivity in cubic boron arsenide
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Thermodynamic calculation and its experimental correlation with the growth process of boron arsenide single crystals
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B-terminated (111) polar surfaces of BP and BAs: promising metal-free electrocatalysts with large reaction regions for nitrogen fixation
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Finite temperature optoelectronic properties of BAs from first principles
text, January 2019


High Thermal Conductivity in Boron Arsenide: From Prediction to Reality
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Mechanical properties of boron arsenide single crystal
journal, April 2019


Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility
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Effect of boron sources on the growth of boron arsenide single crystals by chemical vapor transport
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Optical properties of cubic boron arsenide
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Electronic structure of B x Ga 1−x As alloys using hybrid functionals
journal, September 2019