Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Defect-induced exciton localization in bulk gallium nitride from many-body perturbation theory

Abstract

We present a many-body perturbation theory study of the excitonic properties of wurtzite GaN containing a single charged nitrogen vacancy. We determine that the lowest-energy exciton consists of a bulk to defect transition, resulting in a slight redshift (<0.1 eV) of the optical absorption onset and a 50 meV increase in the exciton binding energy when compared with pristine bulk. Furthermore, by analysis of the electron-hole correlation function, we quantify the defect-induced localization of the Wannier-Mott exciton in two ways. First, we show that the electron-hole separation is reduced, and that the exciton envelope wave function can be related to a simple model of a defect-bound exciton. Second, we show that the exciton center-of-mass does not display the periodicity of the lattice due to defect-induced localization. We anticipate that our approach, which quantitatively describes the influence of a point defect on the exciton wave function, will be generally applicable.

Authors:
 [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Boston Univ., MA (United States)
Publication Date:
Research Org.:
Boston Univ., MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1603327
Grant/Contract Number:  
SC0018080
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 11; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Lewis, D. Kirk, and Sharifzadeh, Sahar. Defect-induced exciton localization in bulk gallium nitride from many-body perturbation theory. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.114601.
Copy to clipboard
Lewis, D. Kirk, & Sharifzadeh, Sahar. Defect-induced exciton localization in bulk gallium nitride from many-body perturbation theory. United States. https://doi.org/10.1103/PhysRevMaterials.3.114601
Copy to clipboard
Lewis, D. Kirk, and Sharifzadeh, Sahar. Thu . "Defect-induced exciton localization in bulk gallium nitride from many-body perturbation theory". United States. https://doi.org/10.1103/PhysRevMaterials.3.114601. https://www.osti.gov/servlets/purl/1603327.
Copy to clipboard
@article{osti_1603327,
title = {Defect-induced exciton localization in bulk gallium nitride from many-body perturbation theory},
author = {Lewis, D. Kirk and Sharifzadeh, Sahar},
abstractNote = {We present a many-body perturbation theory study of the excitonic properties of wurtzite GaN containing a single charged nitrogen vacancy. We determine that the lowest-energy exciton consists of a bulk to defect transition, resulting in a slight redshift (<0.1 eV) of the optical absorption onset and a 50 meV increase in the exciton binding energy when compared with pristine bulk. Furthermore, by analysis of the electron-hole correlation function, we quantify the defect-induced localization of the Wannier-Mott exciton in two ways. First, we show that the electron-hole separation is reduced, and that the exciton envelope wave function can be related to a simple model of a defect-bound exciton. Second, we show that the exciton center-of-mass does not display the periodicity of the lattice due to defect-induced localization. We anticipate that our approach, which quantitatively describes the influence of a point defect on the exciton wave function, will be generally applicable.},
doi = {10.1103/PhysRevMaterials.3.114601},
journal = {Physical Review Materials},
number = 11,
volume = 3,
place = {United States},
year = {Thu Nov 21 00:00:00 EST 2019},
month = {Thu Nov 21 00:00:00 EST 2019}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevMaterials.3.114601
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 11 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Solid-state single-photon emitters
journal, September 2016

Defect properties of Sn- and Ge-doped ZnTe: suitability for intermediate-band solar cells
journal, December 2017

Design and exploration of semiconductors from first principles: A review of recent advances
journal, May 2018

Ketonic Defects in Ladder-type Poly( p -phenylene)s
journal, November 2004

  • Romaner, Lorenz; Heimel, Georg; Wiesenhofer, Herbert
  • Chemistry of Materials, Vol. 16, Issue 23
  • DOI: 10.1021/cm0496164

Electrostatic interactions between charged defects in supercells
journal, December 2010

  • Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G.
  • physica status solidi (b), Vol. 248, Issue 5
  • DOI: 10.1002/pssb.201046289

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
journal, July 2014

  • Plasser, Felix; Wormit, Michael; Dreuw, Andreas
  • The Journal of Chemical Physics, Vol. 141, Issue 2
  • DOI: 10.1063/1.4885819

Photoluminescence and reflectance studies of exciton transitions in wurtzite GaN under pressure
journal, September 1998

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012

  • Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.
  • Computer Physics Communications, Vol. 183, Issue 6
  • DOI: 10.1016/j.cpc.2011.12.006

Variation of lattice parameters in GaN with stoichiometry and doping
journal, March 1979

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

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Many-Body Effects in the Excitation Spectrum of a Defect in SiC
journal, July 2010

Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
journal, January 2009

Temperature-varied photoluminescence and magnetospectroscopy study of near-band-edge emissions in GaN
journal, March 2001

GW method and Bethe-Salpeter equation for calculating electronic excitations: GW method and Bethe-Salpeter equation
journal, May 2016

  • Leng, Xia; Jin, Fan; Wei, Min
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 5
  • DOI: 10.1002/wcms.1265

Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides
journal, October 2018

Modeling charged defects inside density functional theory band gaps
journal, May 2014

  • Schultz, Peter A.; Edwards, Arthur H.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 327
  • DOI: 10.1016/j.nimb.2013.09.046

Properties of Excitons Bound to Ionized Donors
journal, July 1971

  • Skettrup, T.; Suffczynski, M.; Gorzkowski, W.
  • Physical Review B, Vol. 4, Issue 2
  • DOI: 10.1103/PhysRevB.4.512

Optical absorption in disordered monolayer molybdenum disulfide
journal, May 2018

XSEDE: Accelerating Scientific Discovery
journal, September 2014

  • Towns, John; Cockerill, Timothy; Dahan, Maytal
  • Computing in Science & Engineering, Vol. 16, Issue 5
  • DOI: 10.1109/MCSE.2014.80

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002

The electronic structure of impurities and other point defects in semiconductors
journal, October 1978

Absorption coefficient, energy gap, exciton binding energy, and recombination lifetime of GaN obtained from transmission measurements
journal, November 1997

  • Muth, J. F.; Lee, J. H.; Shmagin, I. K.
  • Applied Physics Letters, Vol. 71, Issue 18
  • DOI: 10.1063/1.120191

On the nitrogen vacancy in GaN
journal, October 2003

  • Look, D. C.; Farlow, G. C.; Drevinsky, P. J.
  • Applied Physics Letters, Vol. 83, Issue 17
  • DOI: 10.1063/1.1623009

Defect engineering of two-dimensional transition metal dichalcogenides
journal, April 2016

Free excitons with n=2 in bulk GaN
journal, August 1997

  • Steube, M.; Reimann, K.; Fröhlich, D.
  • Applied Physics Letters, Vol. 71, Issue 7
  • DOI: 10.1063/1.119697

Tunability in the optical response of defective monolayer WSe 2 by computational analysis
journal, January 2018

  • Jiang, Jie; Pachter, Ruth; Mou, Shin
  • Nanoscale, Vol. 10, Issue 28
  • DOI: 10.1039/C8NR02906G

Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene
journal, June 2013

  • Sharifzadeh, Sahar; Darancet, Pierre; Kronik, Leeor
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 13
  • DOI: 10.1021/jz401069f

Recombination Mechanisms
journal, January 1968

Ab initio calculations of excitons in GaN
journal, July 2005

Exciton sizes of conducting polymers predicted by time-dependent density functional theory
journal, January 2005

The Theory of Electronic Semi-Conductors. II
journal, November 1931

  • Wilson, A. H.
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 134, Issue 823
  • DOI: 10.1098/rspa.1931.0196

Mechanism for optical initialization of spin in NV − center in diamond
journal, July 2012

First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004

  • Van de Walle, Chris G.; Neugebauer, Jörg
  • Journal of Applied Physics, Vol. 95, Issue 8
  • DOI: 10.1063/1.1682673

Effects of Vacancy Defects on the Electronic and Optical Properties of Monolayer PbSe
journal, June 2018

Oxygen deficient centers in silica: optical properties within many-body perturbation theory
journal, July 2013

Recombination Mechanisms
journal, October 2004

Coupling of excitons and defect states in boron-nitride nanostructures
journal, April 2011

Optical excitations in organic molecules, clusters, and defects studied by first-principles Green’s function methods
journal, May 2006

Excited states of the negatively charged nitrogen-vacancy color center in diamond
journal, January 2010

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
journal, February 2012

Quasiparticle excitation energies for the F -center defect in LiCl
journal, March 1995

  • Surh, Michael P.; Chacham, Hélio; Louie, Steven G.
  • Physical Review B, Vol. 51, Issue 12
  • DOI: 10.1103/PhysRevB.51.7464

Origin of the Variation of Exciton Binding Energy in Semiconductors
journal, January 2013

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

  • Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
  • Reviews of Modern Physics, Vol. 86, Issue 1
  • DOI: 10.1103/RevModPhys.86.253

Defect-Related Donors, Acceptors, and Traps in GaN
journal, November 2001

Fundamental optical transitions in GaN
journal, May 1996

  • Chen, G. D.; Smith, M.; Lin, J. Y.
  • Applied Physics Letters, Vol. 68, Issue 20
  • DOI: 10.1063/1.116606

First-principles theory of nonradiative carrier capture via multiphonon emission
journal, August 2014

Luminescence properties of defects in GaN
journal, March 2005

  • Reshchikov, Michael A.; Morkoç, Hadis
  • Journal of Applied Physics, Vol. 97, Issue 6
  • DOI: 10.1063/1.1868059

Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN
journal, December 2017

Self-Trapped Excitons in Silicon Dioxide: Mechanism and Properties
journal, October 2005

Electric field effects on excitons in gallium nitride
journal, January 1997

Major deep levels with the same microstructures observed in n-type 4H–SiC and 6H–SiC
journal, January 2011

  • Sasaki, S.; Kawahara, K.; Feng, G.
  • Journal of Applied Physics, Vol. 109, Issue 1
  • DOI: 10.1063/1.3528124

Fundamentals of Semiconductors
book, January 2010

Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia
journal, November 2011

Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory
journal, September 2013

Identification of van Hove singularities in the GaN dielectric function: a comparison of the cubic and hexagonal phase
journal, July 2009

  • Cobet, C.; Goldhahn, R.; Richter, W.
  • physica status solidi (b), Vol. 246, Issue 7
  • DOI: 10.1002/pssb.200945200

Electron-hole excitations and optical spectra from first principles
journal, August 2000

Direct determination of free exciton binding energy from phonon-assisted luminescence spectra in GaN epilayers
journal, October 2002

  • Xu, S. J.; Liu, W.; Li, M. F.
  • Applied Physics Letters, Vol. 81, Issue 16
  • DOI: 10.1063/1.1514391

First-Principles Optical Spectra for F Centers in MgO
journal, March 2012

Anisotropic electronic intracule densities for diatomics
journal, August 1984

  • Thakkar, Ajit J.; Tripathi, A. N.; Smith, Vedene H.
  • International Journal of Quantum Chemistry, Vol. 26, Issue 2
  • DOI: 10.1002/qua.560260202

Ab initio many-body study of the electronic and optical properties of MgAl 2 O 4 spinel
journal, February 2012

  • Jiang, Shengli; Lu, Tiecheng; Long, Yao
  • Journal of Applied Physics, Vol. 111, Issue 4
  • DOI: 10.1063/1.3686727

Fundamentals of Semiconductors: Physics and Materials Properties
book, January 2005

  • Yu, Peter Y.; Cardona, Manuel
  • Graduate Texts in Physics
  • DOI: 10.1007/b137661

Coupling of excitons and defect states in boron-nitride nanostructures
text, January 2011

Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia
text, January 2011

    Sort by:
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: