skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on December 20, 2019

Title: Impurity-derived p -type conductivity in cubic boron arsenide

Abstract

Cubic boron arsenide (c-BAs) exhibits an ultrahigh thermal conductivity (κ) approaching 1300 Wm -1 K -1 at room temperature. However, c-BAs is believed to incorporate high concentrations of crystal imperfections that can both quench κ and act as sources of unintentional p-type conductivity. Although this behavior has been attributed to native defects, we show here, using optical and magnetic resonance spectroscopies together with first-principles calculations, that unintentional acceptor impurities such as silicon and/or carbon are more likely candidates for causing the observed conductivity. These results also clarify that the true low-temperature bandgap of c-BAs is 0.3 eV higher than the widely reported value of ~1.5 eV. Low-temperature photoluminescence measurements of c-BAs crystals reveal impurity-related recombination processes (including donor-acceptor pair recombination), and electron paramagnetic resonance experiments show evidence for effective mass-like shallow acceptors. Our hybrid density functional calculations indicate that native defects are incapable of giving rise to such signals. Instead, we find that group-IV impurities readily incorporate on the As site and act as shallow acceptors. Finally, such impurities can dominate the electrical properties of c-BAs, and their influence on phonon scattering must be considered when optimizing thermal conductivity.

Authors:
 [1];  [2];  [1];  [1];  [1]; ORCiD logo [3];  [3];  [3];  [3];  [3]
  1. Naval Research Lab. (NRL), Washington, DC (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Univ. of Houston, Houston, TX (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); US Department of the Navy, Office of Naval Research (ONR)
OSTI Identifier:
1545270
Grant/Contract Number:  
AC52-07NA27344; N00014-16-1-2436
Resource Type:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 113; Journal Issue: 25; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Lyons, John L., Varley, Joel B., Glaser, Evan R., Freitas, Jaime A., Culbertson, James C., Tian, Fei, Gamage, Geethal Amila, Sun, Haoran, Ziyaee, Hamidreza, and Ren, Zhifeng. Impurity-derived p -type conductivity in cubic boron arsenide. United States: N. p., 2018. Web. doi:10.1063/1.5058134.
Lyons, John L., Varley, Joel B., Glaser, Evan R., Freitas, Jaime A., Culbertson, James C., Tian, Fei, Gamage, Geethal Amila, Sun, Haoran, Ziyaee, Hamidreza, & Ren, Zhifeng. Impurity-derived p -type conductivity in cubic boron arsenide. United States. doi:10.1063/1.5058134.
Lyons, John L., Varley, Joel B., Glaser, Evan R., Freitas, Jaime A., Culbertson, James C., Tian, Fei, Gamage, Geethal Amila, Sun, Haoran, Ziyaee, Hamidreza, and Ren, Zhifeng. Thu . "Impurity-derived p -type conductivity in cubic boron arsenide". United States. doi:10.1063/1.5058134.
@article{osti_1545270,
title = {Impurity-derived p -type conductivity in cubic boron arsenide},
author = {Lyons, John L. and Varley, Joel B. and Glaser, Evan R. and Freitas, Jaime A. and Culbertson, James C. and Tian, Fei and Gamage, Geethal Amila and Sun, Haoran and Ziyaee, Hamidreza and Ren, Zhifeng},
abstractNote = {Cubic boron arsenide (c-BAs) exhibits an ultrahigh thermal conductivity (κ) approaching 1300 Wm-1 K-1 at room temperature. However, c-BAs is believed to incorporate high concentrations of crystal imperfections that can both quench κ and act as sources of unintentional p-type conductivity. Although this behavior has been attributed to native defects, we show here, using optical and magnetic resonance spectroscopies together with first-principles calculations, that unintentional acceptor impurities such as silicon and/or carbon are more likely candidates for causing the observed conductivity. These results also clarify that the true low-temperature bandgap of c-BAs is 0.3 eV higher than the widely reported value of ~1.5 eV. Low-temperature photoluminescence measurements of c-BAs crystals reveal impurity-related recombination processes (including donor-acceptor pair recombination), and electron paramagnetic resonance experiments show evidence for effective mass-like shallow acceptors. Our hybrid density functional calculations indicate that native defects are incapable of giving rise to such signals. Instead, we find that group-IV impurities readily incorporate on the As site and act as shallow acceptors. Finally, such impurities can dominate the electrical properties of c-BAs, and their influence on phonon scattering must be considered when optimizing thermal conductivity.},
doi = {10.1063/1.5058134},
journal = {Applied Physics Letters},
number = 25,
volume = 113,
place = {United States},
year = {2018},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on December 20, 2019
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013