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Title: Rutile GeO 2: An ultrawide-band-gap semiconductor with ambipolar doping

Abstract

Ultra-wide-band-gap (UWBG) semiconductors have tremendous potential to advance electronic devices as device performance improves superlinearly with the increasing gap. Ambipolar doping, however, has been a major challenge for UWBG materials as dopant ionization energy and charge compensation generally increase with the increasing bandgap and significantly limit the semiconductor devices that can currently be realized. Using hybrid density functional theory, we demonstrate rutile germanium oxide (r-GeO 2) to be an alternative UWBG (4.68 eV) material that can be ambipolarly doped. We identify Sb Ge, As Ge, and F O as possible donors with low ionization energies and propose growth conditions to avoid charge compensation by deep acceptors such as V Ge and N O. On the other hand, acceptors such as Al Ge have relatively large ionization energies (0.45 eV) due to the formation of localized hole polarons and are likely to be passivated by V O, Ge i, and self-interstitials. Furthermore, we find that the co-incorporation of Al Ge with interstitial H can increase the solubility limit of Al and enable hole conduction in the impurity band. Our results show that r-GeO 2 is a promising UWBG semiconductor that can overcome current doping challenges and enable the next generation ofmore » power electronics devices.« less

Authors:
 [1];  [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)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1530438
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 114; Journal Issue: 10; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Citation Formats

Chae, S., Lee, J., Mengle, K. A., Heron, J. T., and Kioupakis, E. Rutile GeO2: An ultrawide-band-gap semiconductor with ambipolar doping. United States: N. p., 2019. Web. doi:10.1063/1.5088370.
Chae, S., Lee, J., Mengle, K. A., Heron, J. T., & Kioupakis, E. Rutile GeO2: An ultrawide-band-gap semiconductor with ambipolar doping. United States. doi:10.1063/1.5088370.
Chae, S., Lee, J., Mengle, K. A., Heron, J. T., and Kioupakis, E. Wed . "Rutile GeO2: An ultrawide-band-gap semiconductor with ambipolar doping". United States. doi:10.1063/1.5088370.
@article{osti_1530438,
title = {Rutile GeO2: An ultrawide-band-gap semiconductor with ambipolar doping},
author = {Chae, S. and Lee, J. and Mengle, K. A. and Heron, J. T. and Kioupakis, E.},
abstractNote = {Ultra-wide-band-gap (UWBG) semiconductors have tremendous potential to advance electronic devices as device performance improves superlinearly with the increasing gap. Ambipolar doping, however, has been a major challenge for UWBG materials as dopant ionization energy and charge compensation generally increase with the increasing bandgap and significantly limit the semiconductor devices that can currently be realized. Using hybrid density functional theory, we demonstrate rutile germanium oxide (r-GeO2) to be an alternative UWBG (4.68 eV) material that can be ambipolarly doped. We identify SbGe, AsGe, and FO as possible donors with low ionization energies and propose growth conditions to avoid charge compensation by deep acceptors such as VGe and NO. On the other hand, acceptors such as AlGe have relatively large ionization energies (0.45 eV) due to the formation of localized hole polarons and are likely to be passivated by VO, Gei, and self-interstitials. Furthermore, we find that the co-incorporation of AlGe with interstitial H can increase the solubility limit of Al and enable hole conduction in the impurity band. Our results show that r-GeO2 is a promising UWBG semiconductor that can overcome current doping challenges and enable the next generation of power electronics devices.},
doi = {10.1063/1.5088370},
journal = {Applied Physics Letters},
number = 10,
volume = 114,
place = {United States},
year = {2019},
month = {3}
}

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Works referenced in this record:

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

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