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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]
  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. https://doi.org/10.1103/PhysRevMaterials.3.114601.
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
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.
@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 = {2019},
month = {11}
}

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