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Title: First-principles engineering of charged defects for two-dimensional quantum technologies

Abstract

Charged defects in two-dimensional (2D) materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. The advancement of these technologies requires a rational design of ideal defect centers, demanding reliable computation methods for the quantitatively accurate prediction of defect properties. Here, we present an accurate, parameter-free, and efficient procedure to evaluate the quasiparticle defect states and thermodynamic charge transition levels of defects in 2D materials. Importantly, we solve critical issues that stem from the strongly anisotropic screening in 2D materials, that have so far precluded the accurate prediction of charge transition levels in these materials. Using this procedure, we investigate various defects in monolayer hexagonal boron nitride (h-BN) for their charge transition levels, stable spin states, and optical excitations. We identify C BV N (nitrogen vacancy adjacent to carbon substitution of boron) to be the most promising defect candidate for scalable quantum bit and emitter applications.

Authors:
 [1];  [2];  [3];  [4];  [1]
  1. Univ. of California, Santa Cruz, CA (United States). Dept. of Chemistry and Biochemistry
  2. Univ. of California, Santa Cruz, CA (United States). Dept. of Physics
  3. Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Materials Science and Engineering
  4. Univ. de Lorraine, Vandoeuvre-les-Nancy (France)
Publication Date:
Research Org.:
Univ. of California, Santa Cruz, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Agence Nationale de la Recherche (France); National Science Foundation (NSF)
Contributing Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
OSTI Identifier:
1411433
Alternate Identifier(s):
OSTI ID: 1411488
Grant/Contract Number:  
SC0012704; AC02-05CH11231; ANR-15-CE29-0003-01; ACI-1548562
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 7; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 2D materials; quantum information; charged defects; first-principles simulation; many body perturbation theory; single photon emitter

Citation Formats

Wu, Feng, Galatas, Andrew, Sundararaman, Ravishankar, Rocca, Dario, and Ping, Yuan. First-principles engineering of charged defects for two-dimensional quantum technologies. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.071001.
Wu, Feng, Galatas, Andrew, Sundararaman, Ravishankar, Rocca, Dario, & Ping, Yuan. First-principles engineering of charged defects for two-dimensional quantum technologies. United States. doi:10.1103/PhysRevMaterials.1.071001.
Wu, Feng, Galatas, Andrew, Sundararaman, Ravishankar, Rocca, Dario, and Ping, Yuan. Wed . "First-principles engineering of charged defects for two-dimensional quantum technologies". United States. doi:10.1103/PhysRevMaterials.1.071001. https://www.osti.gov/servlets/purl/1411433.
@article{osti_1411433,
title = {First-principles engineering of charged defects for two-dimensional quantum technologies},
author = {Wu, Feng and Galatas, Andrew and Sundararaman, Ravishankar and Rocca, Dario and Ping, Yuan},
abstractNote = {Charged defects in two-dimensional (2D) materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. The advancement of these technologies requires a rational design of ideal defect centers, demanding reliable computation methods for the quantitatively accurate prediction of defect properties. Here, we present an accurate, parameter-free, and efficient procedure to evaluate the quasiparticle defect states and thermodynamic charge transition levels of defects in 2D materials. Importantly, we solve critical issues that stem from the strongly anisotropic screening in 2D materials, that have so far precluded the accurate prediction of charge transition levels in these materials. Using this procedure, we investigate various defects in monolayer hexagonal boron nitride (h-BN) for their charge transition levels, stable spin states, and optical excitations. We identify CBVN (nitrogen vacancy adjacent to carbon substitution of boron) to be the most promising defect candidate for scalable quantum bit and emitter applications.},
doi = {10.1103/PhysRevMaterials.1.071001},
journal = {Physical Review Materials},
number = 7,
volume = 1,
place = {United States},
year = {2017},
month = {12}
}

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