Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

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

Journal Article · · Physical Review Materials
 [1];  [2]
  1. Boston Univ., MA (United States); Boston University
  2. Boston Univ., MA (United States)
+ Show Author Affiliations
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.
Research Organization:
Boston Univ., MA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
SC0018080
OSTI ID:
1603327
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 11 Vol. 3; ISSN PRMHAR; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (73)

Defect-Related Donors, Acceptors, and Traps in GaN journal November 2001
Recombination Mechanisms journal January 1968
Identification of van Hove singularities in the GaN dielectric function: a comparison of the cubic and hexagonal phase journal July 2009
Electrostatic interactions between charged defects in supercells journal December 2010
Anisotropic electronic intracule densities for diatomics journal August 1984
GW method and Bethe-Salpeter equation for calculating electronic excitations: GW method and Bethe-Salpeter equation journal May 2016
Fundamentals of Semiconductors book January 2010
Fundamentals of Semiconductors book January 1996
Fundamentals of Semiconductors: Physics and Materials Properties book January 2005
Point defects in silicon carbide journal April 1993
Electric field effects on excitons in gallium nitride journal January 1997
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal June 2012
Recombination Mechanisms journal October 2004
Modeling charged defects inside density functional theory band gaps journal May 2014
Effects of Vacancy Defects on the Electronic and Optical Properties of Monolayer PbSe journal June 2018
Ketonic Defects in Ladder-type Poly( p -phenylene)s journal November 2004
Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene journal June 2013
Solid-state single-photon emitters journal September 2016
Tunability in the optical response of defective monolayer WSe 2 by computational analysis journal January 2018
Fundamental optical transitions in GaN journal May 1996
Optical properties of wurtzite structure GaN on sapphire around fundamental absorption edge (0.78–4.77 eV) by spectroscopic ellipsometry and the optical transmission method journal June 1997
Free excitons with n=2 in bulk GaN journal August 1997
Absorption coefficient, energy gap, exciton binding energy, and recombination lifetime of GaN obtained from transmission measurements journal November 1997
Direct determination of free exciton binding energy from phonon-assisted luminescence spectra in GaN epilayers journal October 2002
On the nitrogen vacancy in GaN journal October 2003
First-principles calculations for defects and impurities: Applications to III-nitrides journal April 2004
Luminescence properties of defects in GaN journal March 2005
Major deep levels with the same microstructures observed in n-type 4H–SiC and 6H–SiC journal January 2011
Ab initio many-body study of the electronic and optical properties of MgAl 2 O 4 spinel journal February 2012
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism journal July 2014
A first-principles study of carbon-related energy levels in GaN. I. Complexes formed by substitutional/interstitial carbons and gallium/nitrogen vacancies journal May 2017
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Oxygen deficient centers in silica: optical properties within many-body perturbation theory journal July 2013
Defect properties of Sn- and Ge-doped ZnTe: suitability for intermediate-band solar cells journal December 2017
Defect engineering of two-dimensional transition metal dichalcogenides journal April 2016
The Theory of Electronic Semi-Conductors. II journal November 1931
Variation of lattice parameters in GaN with stoichiometry and doping journal March 1979
Properties of Excitons Bound to Ionized Donors journal July 1971
Quasiparticle excitation energies for the F -center defect in LiCl journal March 1995
Exciton-phonon interactions, exciton binding energy, and their importance in the realization of room-temperature semiconductor lasers based on GaN journal December 1998
Photoluminescence and reflectance studies of exciton transitions in wurtzite GaN under pressure journal September 1998
Electron-hole excitations and optical spectra from first principles journal August 2000
Temperature-varied photoluminescence and magnetospectroscopy study of near-band-edge emissions in GaN journal March 2001
Exciton sizes of conducting polymers predicted by time-dependent density functional theory journal January 2005
Ab initio calculations of excitons in GaN journal July 2005
Optical excitations in organic molecules, clusters, and defects studied by first-principles Green’s function methods journal May 2006
Optical excitation of deep defect levels in insulators within many-body perturbation theory: The F center in calcium fluoride journal March 2008
Excited states of the negatively charged nitrogen-vacancy color center in diamond journal January 2010
Coupling of excitons and defect states in boron-nitride nanostructures journal April 2011
Mechanism for optical initialization of spin in NV − center in diamond journal July 2012
Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory journal September 2013
First-principles theory of nonradiative carrier capture via multiphonon emission journal August 2014
Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN journal December 2017
Optical absorption in disordered monolayer molybdenum disulfide journal May 2018
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations journal January 2009
Many-Body Effects in the Excitation Spectrum of a Defect in SiC journal July 2010
Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia journal November 2011
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials journal February 2012
First-Principles Optical Spectra for F Centers in MgO journal March 2012
Origin of the Variation of Exciton Binding Energy in Semiconductors journal January 2013
Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides journal October 2018
Self-Trapped Excitons in Silicon Dioxide: Mechanism and Properties journal October 2005
The electronic structure of impurities and other point defects in semiconductors journal October 1978
Electronic excitations: density-functional versus many-body Green’s-function approaches journal June 2002
First-principles calculations for point defects in solids journal March 2014
Electric field effects on excitons in gallium nitride journal September 1996
XSEDE: Accelerating Scientific Discovery journal September 2014
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
A first-principles study of carbon-related energy levels in GaN. Part I - complexes formed by substitutional/interstitial carbons and gallium/nitrogen vacancies text January 2015
Defect-induced modification of low-lying excitons and valley selectivity in monolayer transition metal dichalcogenides text January 2018
Optical excitations in organic molecules, clusters and defects studied by first-principles Green's function methods text January 2006
Design and exploration of semiconductors from first principles: A review of recent advances journal May 2018

Similar Records

Localized excitons in defective monolayer germanium selenide
Journal Article · Tue Jul 21 20:00:00 EDT 2020 · Physical Review Materials · OSTI ID:1641730
Strongly localized excitons in gallium nitride
Journal Article · Sun Mar 31 23:00:00 EST 1996 · Applied Physics Letters · OSTI ID:283786
Impact of hole polaron formation on excitonic transitions in MgO from first principles
Journal Article · Wed Dec 17 19:00:00 EST 2025 · Physical Review Materials · OSTI ID:3011354

Related Subjects

36 MATERIALS SCIENCE