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Phys.: Condens. Matter"],"published-print":{"date-parts":[[2020,2,17]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Point defects in solids are promising single-photon sources with application in quantum sensing, computing and communication. Herein, we describe a theoretical framework for studying electric field effects on defect-related electronic transitions, based on density functional theory calculations with periodic boundary conditions. Sawtooth-shaped electric fields are applied perpendicular to the surface of a two-dimensional defective slab, with induced charge singularities being placed in the vacuum layer. The silicon vacancy (<jats:italic>V<\/jats:italic>\n                  <jats:sub>Si<\/jats:sub>) in 4H-SiC is employed as a benchmark system, having three zero-phonon lines in the near-infrared (V1, V1\u2032 and V2) and exhibiting Stark tunability via fabrication of Schottky barrier or p-i-n diodes. In agreement with experimental observations, we find an approximately linear field response for the zero-phonon transitions of <jats:italic>V<\/jats:italic>\n                  <jats:sub>Si<\/jats:sub> involving the decay from the first excited state (named V1 and V2). However, the magnitude of the Stark shifts are overestimated by nearly a factor of 10 when comparing to experimental findings. We discuss several theoretical and experimental aspects which could affect the agreement.<\/jats:p>","DOI":"10.1088\/1361-648x\/abc804","type":"journal-article","created":{"date-parts":[[2020,11,5]],"date-time":"2020-11-05T22:32:59Z","timestamp":1604615579000},"page":"075502","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":13,"title":["First-principles calculations of Stark shifts of electronic transitions for defects in semiconductors: the Si vacancy in 4H-SiC"],"prefix":"10.1088","volume":"33","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6269-3530","authenticated-orcid":false,"given":"Marianne Etzelm\u00fcller","family":"Bathen","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5759-7192","authenticated-orcid":false,"given":"Lasse","family":"Vines","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0280-366X","authenticated-orcid":false,"given":"Jos\u00e9","family":"Coutinho","sequence":"additional","affiliation":[]}],"member":"266","published-online":{"date-parts":[[2020,11,23]]},"reference":[{"key":"cmabc804bib1","doi-asserted-by":"publisher","first-page":"810","DOI":"10.1038\/nphys1075","volume":"4","author":"Taylor","year":"2008","journal-title":"Nat. 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