Rutile GeO2: An ultrawide-band-gap semiconductor with ambipolar doping

doi:https://doi.org/10.1063/1.5088370

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:

Chae, S. ^[1]; Lee, J. ^[1]; Mengle, K. A. ^[1]; Heron, J. T. ^[1]; Kioupakis, E. ^[1]

Univ. of Michigan, Ann Arbor, MI (United States)

Publication Date:: 2019-03-13

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:: Journal Article: 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.

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                    Chae, S., Lee, J., Mengle, K. A., Heron, J. T., & Kioupakis, E. Rutile GeO2: An ultrawide-band-gap semiconductor with ambipolar doping.  United States.  https://doi.org/10.1063/1.5088370

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                    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.  https://doi.org/10.1063/1.5088370.  https://www.osti.gov/servlets/purl/1530438.

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@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},

  url          = {https://www.osti.gov/biblio/1530438},
  journal      = {Applied Physics Letters},

  issn         = {0003-6951},

  number       = 10,

  volume       = 114,

  place        = {United States},

  year         = {2019},

  month        = {3}

}

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Works referencing / citing this record:

Quasiparticle band structure and optical properties of rutile GeO ₂ , an ultra-wide-band-gap semiconductor
journal, August 2019

Mengle, Kelsey A.; Chae, Sieun; Kioupakis, Emmanouil
Journal of Applied Physics, Vol. 126, Issue 8
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Title: Rutile GeO 2: An ultrawide-band-gap semiconductor with ambipolar doping

Abstract

Citation Formats

Ultrawide-Bandgap Semiconductors: Research Opportunities and Challenges journal, December 2017

Limits to Doping of Wide Band Gap Semiconductors journal, July 2013

Doping asymmetry in wide-bandgap semiconductors: Origins and solutions journal, April 2008

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Role of self-trapping in luminescence and p -type conductivity of wide-band-gap oxides journal, February 2012

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Native point defects and impurities in hexagonal boron nitride journal, June 2018

Medium-Range Order in Permanently Densified SiO 2 and GeO 2 Glass journal, November 1996

Characterization of a highly photorefractive RF-sputtered SiO2-GeO2 waveguide journal, January 2005

Oxygen transport and GeO 2 stability during thermal oxidation of Ge journal, May 2012

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The structure of amorphous, crystalline and liquid GeO 2 journal, October 2006

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Hybrid functionals based on a screened Coulomb potential journal, May 2003

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Exciton structure in the u.v.-absorption edge of tetragonal GeO2 journal, March 1978

Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures journal, November 1971

The Equilibrium Ge(s) + GeO 2 (s) = 2GeO(g). The Heat of Formation of Germanic Oxide journal, November 1952

First-principles calculations for point defects in solids journal, March 2014

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Phonons and related crystal properties from density-functional perturbation theory journal, July 2001

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

Infrared reflectance of single crystal tetragonal GeO2 journal, January 1972

Simultaneous doping of Zn and Sb in SnO2 ceramics: Enhancement of electrical conductivity journal, January 2006

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Role of hydrogen in doping of GaN journal, March 1996

Negligible carrier freeze-out facilitated by impurity band conduction in highly p-type GaN journal, August 2012

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

Ultrawide-Bandgap Semiconductors: Research Opportunities and Challenges
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Doping asymmetry in wide-bandgap semiconductors: Origins and solutions
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Electrical and structural characterization of Mg-doped p-type Al0.69Ga0.31N films on SiC substrate
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Electrical and optical properties of Mg-doped Al0.7Ga0.3N alloys
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Role of self-trapping in luminescence and $p$ -type conductivity of wide-band-gap oxides
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Hole polarons and $p$ -type doping in boron nitride polymorphs
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Native point defects and impurities in hexagonal boron nitride
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Medium-Range Order in Permanently Densified ${SiO}_{2}$ and ${GeO}_{2}$ Glass
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Characterization of a highly photorefractive RF-sputtered SiO2-GeO2 waveguide
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Oxygen transport and GeO ₂ stability during thermal oxidation of Ge
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Radical oxidation of germanium for interface gate dielectric GeO2 formation in metal-insulator-semiconductor gate stack
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The structure of amorphous, crystalline and liquid GeO ₂
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Reduction of Different GeO ₂ Polymorphs
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Structural, elastic, and mechanical properties of germanium dioxide from first-principles calculations
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Ab initiomolecular dynamics for liquid metals
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Exciton structure in the u.v.-absorption edge of tetragonal GeO2
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Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures
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The Equilibrium Ge(s) + GeO ₂ (s) = 2GeO(g). The Heat of Formation of Germanic Oxide
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Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
journal, January 2009

Phonons and related crystal properties from density-functional perturbation theory
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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Infrared reflectance of single crystal tetragonal GeO2
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Group-V impurities in ${SnO}_{2}$ from first-principles calculations
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