{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,30]],"date-time":"2026-10-30T01:06:04Z","timestamp":1793322364895,"version":"4.5.0"},"reference-count":26,"publisher":"IOP Publishing","issue":"3","license":[{"start":{"date-parts":[[2020,6,16]],"date-time":"2020-06-16T00:00:00Z","timestamp":1592265600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/publishingsupport.iopscience.iop.org\/iop-standard\/v1"},{"start":{"date-parts":[[2020,6,16]],"date-time":"2020-06-16T00:00:00Z","timestamp":1592265600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"name":"Center for Nanostructured Graphene (CNG) under the Danish National Research Foundation","award":["project DNRF103"],"award-info":[{"award-number":["project DNRF103"]}]},{"name":"European Research Council (ERC) under the European Union\u2019s Horizon 2020 research and innovation program","award":["Grant No. 773122"],"award-info":[{"award-number":["Grant No. 773122"]}]}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["2D Mater."],"published-print":{"date-parts":[[2020,7,1]]},"abstract":"Abstract<\/jats:title>\n \n Single photon emitters in 2D hexagonal boron nitride (hBN) have attracted a considerable attention because of their highly intense, stable, and strain-tunable emission. However, the precise source of this emission, in particular the detailed atomistic structure of the involved crystal defect, remains unknown. In this work, we present first-principles calculations of the vibrationally resolved optical fingerprint of the spin-triplet\n \n \n \n <\/jats:tex-math>\n \n \n \n (<\/mml:mo>\n 2<\/mml:mn>\n )<\/mml:mo>\n <\/mml:mrow>\n 3<\/mml:mn>\n <\/mml:msup>\n \n B<\/mml:mi>\n 1<\/mml:mn>\n <\/mml:msub>\n <\/mml:math>\n <\/jats:inline-formula>\n to\n \n \n \n <\/jats:tex-math>\n \n \n \n (<\/mml:mo>\n 1<\/mml:mn>\n )<\/mml:mo>\n <\/mml:mrow>\n 3<\/mml:mn>\n <\/mml:msup>\n \n B<\/mml:mi>\n 1<\/mml:mn>\n <\/mml:msub>\n <\/mml:math>\n <\/jats:inline-formula>\n transition of the V\n N<\/jats:sub>\n C\n B<\/jats:sub>\n point defect in hBN. Based on the excellent agreement with experiments for key spectroscopic quantities such as the emission frequency and polarization, the photoluminescence (PL) line shape, Huang\u2013Rhys factor, Debye\u2013Waller factor, and re-organization energy, we conclusively assign the observed single photon emission at \u223c2 eV to the V\n N<\/jats:sub>\n C\n B<\/jats:sub>\n defect. Our work thereby resolves a long-standing debate about the exact chemical nature of the source of single photon emission from hBN and establishes the microscopic understanding necessary for controlling and deploying such photons for quantum technological applications.\n <\/jats:p>","DOI":"10.1088\/2053-1583\/ab8f61","type":"journal-article","created":{"date-parts":[[2020,5,1]],"date-time":"2020-05-01T18:30:19Z","timestamp":1588357819000},"page":"031007","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":90,"title":["V\n N<\/sub>\n C\n B<\/sub>\n defect as source of single photon emission from hexagonal boron nitride"],"prefix":"10.1088","volume":"7","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7865-2664","authenticated-orcid":false,"given":"A","family":"Sajid","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5197-214X","authenticated-orcid":false,"given":"Kristian S","family":"Thygesen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2020,6,16]]},"reference":[{"key":"tdmab8f61bib1","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1038\/nnano.2015.242","type":"journal-article","article-title":"Quantum emission from hexagonal boron nitride monolayers","volume":"11","author":"Tran","year":"2015","journal-title":"Nat. Nanotechnol."},{"key":"tdmab8f61bib2","doi-asserted-by":"publisher","first-page":"7331","DOI":"10.1021\/acsnano.6b03602","type":"journal-article","article-title":"Robust multicolor single photon emission from point defects in hexagonal boron nitride","volume":"10","author":"Tran","year":"2016","journal-title":"ACS Nano"},{"key":"tdmab8f61bib3","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevApplied.5.034005","type":"journal-article","article-title":"Quantum emission from defects in single-crystalline hexagonal boron nitride","volume":"5","author":"Tran","year":"2016","journal-title":"Phys. Rev. Appl."},{"key":"tdmab8f61bib4","doi-asserted-by":"publisher","first-page":"13575","DOI":"10.1039\/C7NR04270A","type":"journal-article","article-title":"First-principles investigation of quantum emission from Hbn defects","volume":"9","author":"Sajid","year":"2017","journal-title":"Nanoscale"},{"key":"tdmab8f61bib5","doi-asserted-by":"publisher","first-page":"1174","DOI":"10.1126\/science.1231364","type":"journal-article","article-title":"Quantum spintronics: engineering and manipulating atom-like spins in semiconductors","volume":"339","author":"Awschalom","year":"2013","journal-title":"Science"},{"key":"tdmab8f61bib6","doi-asserted-by":"publisher","first-page":"899","DOI":"10.1038\/nphoton.2014.271","type":"journal-article","article-title":"Two-dimensional material nanophotonics","volume":"8","author":"Xia","year":"2014","journal-title":"Nat. Photon."},{"key":"tdmab8f61bib7","doi-asserted-by":"publisher","first-page":"631","DOI":"10.1038\/nphoton.2016.186","type":"journal-article","article-title":"Solid-state single-photon emitters","volume":"10","author":"Aharonovich","year":"2016","journal-title":"Nat. Photon."},{"key":"tdmab8f61bib8","doi-asserted-by":"publisher","DOI":"10.1088\/1361-6633\/aa5171","type":"journal-article","article-title":"A review on single photon sources in silicon carbide","volume":"80","author":"Lohrmann","year":"2017","journal-title":"Rep. Prog. Phys."},{"key":"tdmab8f61bib9","doi-asserted-by":"publisher","first-page":"1967","DOI":"10.1021\/acsphotonics.7b01442","type":"journal-article","article-title":"Color centers in hexagonal boron nitride monolayers: a group theory and ab initio analysis","volume":"5","author":"Abdi","year":"2018","journal-title":"ACS Photonics"},{"key":"tdmab8f61bib10","doi-asserted-by":"publisher","DOI":"10.1088\/1361-6633\/ab6310","type":"journal-article","article-title":"Single photon emitters in hexagonal boron nitride: a review of progress","volume":"83","author":"Sajid","journal-title":"Rep. Prog. Phys."},{"key":"tdmab8f61bib11","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.123.127401","type":"journal-article","article-title":"Dangling bonds in hexagonal boron nitride as single-photon emitters","volume":"123","author":"Turiansky","year":"2019","journal-title":"Phys. Rev. Lett."},{"key":"tdmab8f61bib12","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.97.214104","type":"journal-article","article-title":"Native point defects and impurities in hexagonal boron nitride","volume":"97","author":"Weston","year":"2018","journal-title":"Phys. Rev. B"},{"key":"tdmab8f61bib13","article-title":"Identification of defects responsible for optically detected magnetic resonance in hexagonal boron nitride","author":"Sajid","year":"2019","type":"preprint"},{"key":"tdmab8f61bib14","article-title":"Ab initio theory of negatively charged boron vacancy qubit in Hbn","author":"Iv\u00e1dy","year":"2019","type":"preprint"},{"key":"tdmab8f61bib15","doi-asserted-by":"publisher","first-page":"1602","DOI":"10.1021\/acs.jctc.7b01072","type":"journal-article","article-title":"Understanding and calibrating density-functional-theory calculations describing the energy and spectroscopy of defect sites in hexagonal boron nitride","volume":"14","author":"Reimers","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"tdmab8f61bib16","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.97.064101","type":"journal-article","article-title":"Defect states in hexagonal boron nitride: assignments of observed properties and prediction of properties relevant to quantum computation","volume":"97","author":"Sajid","year":"2018","journal-title":"Phys. Rev. B"},{"key":"tdmab8f61bib17","article-title":"Identifying carbon as the source of visible single photon emission from hexagonal boron nitride","author":"Mendelson","year":"2020","type":"preprint"},{"key":"tdmab8f61bib18","doi-asserted-by":"publisher","first-page":"705","DOI":"10.1038\/s41467-017-00810-2","type":"journal-article","article-title":"Tunable and high-purity room temperature single-photon emission from atomic defects in hexagonal boron nitride","volume":"8","author":"Grosso","year":"2017","journal-title":"Nat. Commun."},{"key":"tdmab8f61bib19","first-page":"551","type":"journal-article","article-title":"Duschinsky rotation of the normal modes","volume":"7","author":"Duschinsky","year":"1937","journal-title":"Acta Physicochim. URSS"},{"key":"tdmab8f61bib20","doi-asserted-by":"publisher","DOI":"10.1016\/j.snb.2019.127394","type":"journal-article","article-title":"Cheap, reliable, reusable, thermally and chemically stable fluorinated hexagonal boron nitride nanosheets coated Au nanoparticles substrate for surface enhanced Raman spectroscopy","volume":"304","author":"Ul Ahmad","year":"2020","journal-title":"Sensors Actuators B"},{"key":"tdmab8f61bib21","doi-asserted-by":"publisher","first-page":"8210","DOI":"10.1039\/C5NR09099G","type":"journal-article","article-title":"Local charge states in hexagonal boron nitride with Stone\u2013Wales defects","volume":"8","author":"Wang","year":"2016","journal-title":"Nanoscale"},{"key":"tdmab8f61bib22","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","type":"journal-article","article-title":"Ab initio molecular dynamics for liquid metals","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"key":"tdmab8f61bib23","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","type":"journal-article","article-title":"Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set","volume":"6","author":"Kresse","year":"1996","journal-title":"Comput. Mater. Sci."},{"key":"tdmab8f61bib24","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953","type":"journal-article","article-title":"Projector augmented-wave method","volume":"50","author":"Bl\u00f6chl","year":"1994","journal-title":"Phys. Rev. B"},{"key":"tdmab8f61bib25","doi-asserted-by":"publisher","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","type":"journal-article","article-title":"from ultrasoft pseudopotentials to the projector augmented-wave method","volume":"59","author":"Kresse","year":"1999","journal-title":"Phys. Rev. B"},{"key":"tdmab8f61bib26","doi-asserted-by":"publisher","first-page":"9103","DOI":"10.1063\/1.1412875","type":"journal-article","article-title":"A practical method for the use of curvilinear coordinates in calculations of normal-mode-projected displacements and Duschinsky rotation matrices for large molecules","volume":"115","author":"Reimers","year":"2001","journal-title":"J. Chem. Phys."}],"container-title":["2D Materials"],"original-title":[],"link":[{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61","content-type":"text\/html","content-version":"am","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"syndication"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"similarity-checking"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61","content-type":"text\/html","content-version":"vor","intended-application":"similarity-checking"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,1,17]],"date-time":"2026-01-17T15:11:31Z","timestamp":1768662691000},"score":1,"resource":{"primary":{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ab8f61"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,6,16]]},"references-count":26,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2020,6,16]]},"published-print":{"date-parts":[[2020,7,1]]}},"URL":"https:\/\/doi.org\/10.1088\/2053-1583\/ab8f61","relation":{},"ISSN":["2053-1583"],"issn-type":[{"value":"2053-1583","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,6,16]]},"assertion":[{"value":"V\n N\n C\n B\n defect as source of single photon emission from hexagonal boron nitride","name":"article_title","label":"Article Title"},{"value":"2D Materials","name":"journal_title","label":"Journal Title"},{"value":"paper","name":"article_type","label":"Article Type"},{"value":"\u00a9 2020 IOP Publishing Ltd. All rights, including for text and data mining, AI training, and similar technologies, are reserved.","name":"copyright_information","label":"Copyright Information"},{"value":"2020-03-24","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2020-05-01","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2020-06-16","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}