{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,14]],"date-time":"2026-05-14T10:31:06Z","timestamp":1778754666119,"version":"3.51.4"},"reference-count":47,"publisher":"IOP Publishing","issue":"10","license":[{"start":{"date-parts":[[2024,9,12]],"date-time":"2024-09-12T00:00:00Z","timestamp":1726099200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2024,9,12]],"date-time":"2024-09-12T00:00:00Z","timestamp":1726099200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"name":"the University-level Research Project Funding of Dezhou University","award":["No. 2022xjrc443"],"award-info":[{"award-number":["No. 2022xjrc443"]}]},{"name":"the National Key Research and Development Program of China","award":["No. 2022YFB3608602"],"award-info":[{"award-number":["No. 2022YFB3608602"]}]},{"DOI":"10.13039\/501100001809","name":"the National Natural Science Foundation of China","doi-asserted-by":"crossref","award":["No. 61927806"],"award-info":[{"award-number":["No. 61927806"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["Semicond. Sci. Technol."],"published-print":{"date-parts":[[2024,10,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>In order to better understand the influence of different complexes on the diamond co-doping system, N and Ga are chosen as co-dopants in diamond. The properties of several substitutional N<jats:sub>\n                     <jats:italic>m<\/jats:italic>\n                  <\/jats:sub>Ga<jats:sub>\n                     <jats:italic>n<\/jats:italic>\n                  <\/jats:sub>\n                  <jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mrow>\n                           <mml:mo stretchy=\"false\">(<\/mml:mo>\n                           <mml:mi>m<\/mml:mi>\n                           <mml:mo>+<\/mml:mo>\n                           <mml:mi>n<\/mml:mi>\n                           <mml:mtext>\u2a7d<\/mml:mtext>\n                           <mml:mn>3<\/mml:mn>\n                           <mml:mo stretchy=\"false\">)<\/mml:mo>\n                        <\/mml:mrow>\n                     <\/mml:math>\n                  <\/jats:inline-formula> complexes with vacancy (Va) in the bulk diamond have been investigated by <jats:italic>ab initio<\/jats:italic> density functional technique, including their optimized lattice structures, formation energies, binding energies and thermodynamic transition levels. The calculational results show that N<jats:sub>\n                     <jats:italic>m<\/jats:italic>\n                  <\/jats:sub>Ga<jats:sub>\n                     <jats:italic>n<\/jats:italic>\n                  <\/jats:sub> complexes in the donor\u2013acceptor\u2013donor (DAD) configuration can provide ionization energies similar to phosphorus-doped diamond. All other complexes provide deep impurity levels. For the DAD configuration, the adsorption process on the diamond surface has been studied to demonstrate the feasibility of growing diamonds containing N-Ga-N in experiments. The desired complex configuration is not uniquely present in the co-doped system. Investigating these properties of different complexes beyond NGaN provides insight into the N and Ga codoped diamond system, yielding a more comprehensive understanding of its potential and limitations. Our research ideas can also be extended to other co-doped systems and help to evaluate other potential co-dopants for diamond.<\/jats:p>","DOI":"10.1088\/1361-6641\/ad7673","type":"journal-article","created":{"date-parts":[[2024,9,3]],"date-time":"2024-09-03T10:47:18Z","timestamp":1725360438000},"page":"105011","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":2,"title":["The ab initio study of n-type nitrogen and gallium co-doped diamond"],"prefix":"10.1088","volume":"39","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0449-1666","authenticated-orcid":false,"given":"Zhen","family":"Wang","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9161-6091","authenticated-orcid":true,"given":"Peng","family":"Jin","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0580-8725","authenticated-orcid":false,"given":"Pengfei","family":"Qu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dunzhou","family":"Xu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaodi","family":"Huo","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ju","family":"Wu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhanguo","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"266","published-online":{"date-parts":[[2024,9,12]]},"reference":[{"key":"sstad7673bib1","doi-asserted-by":"publisher","first-page":"S67","DOI":"10.1088\/0268-1242\/18\/3\/309","article-title":"Exceptionally high voltage schottky diamond diodes and low boron doping","volume":"18","author":"Butler","year":"2003","journal-title":"Semicond. Sci. Technol."},{"key":"sstad7673bib2","doi-asserted-by":"publisher","first-page":"1899","DOI":"10.1126\/science.1060258","article-title":"Ultraviolet emission from a diamond pn junction","volume":"292","author":"Koizumi","year":"2001","journal-title":"Science"},{"key":"sstad7673bib3","doi-asserted-by":"publisher","first-page":"1670","DOI":"10.1126\/science.1074374","article-title":"High carrier mobility in single-crystal plasma-deposited diamond","volume":"297","author":"Isberg","year":"2002","journal-title":"Science"},{"key":"sstad7673bib4","author":"Singh","year":"1993"},{"key":"sstad7673bib5","author":"Neves","year":"2001","edition":"ed"},{"key":"sstad7673bib6","doi-asserted-by":"publisher","first-page":"L1129","DOI":"10.1143\/JJAP.37.L1129","article-title":"High-quality B-doped homoepitaxial diamond films using trimethylboron","volume":"37","author":"Yamanaka","year":"1998","journal-title":"Jpn. J. Appl. Phys."},{"key":"sstad7673bib7","doi-asserted-by":"publisher","first-page":"40","DOI":"10.1016\/j.apsusc.2014.07.157","article-title":"Electrical conductivity enhancement by boron-doping in diamond using first principle calculations","volume":"334","author":"Ullah","year":"2015","journal-title":"Appl. Surf. Sci."},{"key":"sstad7673bib8","first-page":"pp 183","article-title":"Boron doping of diamond films from the gas phase","volume":"vol 76","author":"Deneuville","year":"2003"},{"key":"sstad7673bib9","doi-asserted-by":"publisher","first-page":"2568","DOI":"10.1103\/PhysRevB.7.2568","article-title":"Molecular-orbital treatment for deep levels in semiconductors: substitutional nitrogen and the lattice vacancy in diamond","volume":"7","author":"Messmer","year":"1973","journal-title":"Phys. Rev. B"},{"key":"sstad7673bib10","doi-asserted-by":"publisher","first-page":"3135","DOI":"10.1088\/0953-8984\/15\/19\/314","article-title":"Computational models of the single substitutional nitrogen atom in diamond","volume":"15","author":"Lombardi","year":"2003","journal-title":"J. Phys.: Condens. Matter"},{"key":"sstad7673bib11","doi-asserted-by":"publisher","first-page":"757","DOI":"10.1063\/1.125885","article-title":"Is sulfur a donor in diamond?","volume":"76","author":"Kalish","year":"2000","journal-title":"Appl. Phys. Lett."},{"key":"sstad7673bib12","doi-asserted-by":"publisher","first-page":"2502","DOI":"10.1063\/1.110462","article-title":"Can n-type doping of diamond be achieved by Li or Na ion implantation?","volume":"63","author":"Prawer","year":"1993","journal-title":"Appl. Phys. Lett."},{"key":"sstad7673bib13","doi-asserted-by":"publisher","first-page":"508","DOI":"10.1002\/1521-396X(200210)193:33.0.CO;2-H","article-title":"Diffusion of lithium in diamond","volume":"193","author":"Uzan-Saguy","year":"2002","journal-title":"Phys. Status Solidi a"},{"key":"sstad7673bib14","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.75.075202","article-title":"Theoretical study of Li and Na as n-type dopants for diamond","volume":"75","author":"Goss","year":"2007","journal-title":"Phys. Rev. B"},{"key":"sstad7673bib15","doi-asserted-by":"publisher","first-page":"577","DOI":"10.1016\/S0038-1098(99)00546-3","article-title":"Electronic transitions of electrons bound to phosphorus donors in diamond","volume":"113","author":"Gheeraert","year":"2000","journal-title":"Solid State Commun."},{"key":"sstad7673bib16","doi-asserted-by":"publisher","first-page":"1065","DOI":"10.1063\/1.119729","article-title":"Growth and characterization of phosphorous doped 111 homoepitaxial diamond thin films","volume":"71","author":"Koizumi","year":"1997","journal-title":"Appl. Phys. Lett."},{"key":"sstad7673bib17","doi-asserted-by":"publisher","first-page":"540","DOI":"10.1016\/S0925-9635(97)00250-1","article-title":"Growth and characterization of phosphorus doped n-type diamond thin films","volume":"7","author":"Koizumi","year":"1998","journal-title":"Diam. Relat. Mater."},{"key":"sstad7673bib18","doi-asserted-by":"publisher","DOI":"10.1143\/JJAP.49.110209","article-title":"Arsenic-doped n-type diamond grown by microwave-assisted plasma chemical vapor deposition","volume":"49","author":"Kasu","year":"2010","journal-title":"Japan. J. Appl. Phys."},{"key":"sstad7673bib19","doi-asserted-by":"publisher","DOI":"10.1016\/j.diamond.2020.107924","article-title":"Research of n-type arsenic doped diamond: theoretical analysis of electronic and mechanical properties","volume":"108","author":"Sun","year":"2020","journal-title":"Diam. Relat. Mater."},{"key":"sstad7673bib20","doi-asserted-by":"publisher","first-page":"1093","DOI":"10.1557\/adv.2016.87","article-title":"Electronic structure and N-type doping in diamond from first principles","volume":"1","author":"Czelej","year":"2016","journal-title":"MRS Adv."},{"key":"sstad7673bib21","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s11467-016-0577-2","article-title":"A brief review of co-doping","volume":"11","author":"Zhang","year":"2016","journal-title":"Front. phys."},{"key":"sstad7673bib22","doi-asserted-by":"publisher","first-page":"E143","DOI":"10.1149\/1.1464122","article-title":"Dopants in diamond nanoparticles and bulk diamond: density functional study of substitutional B, N, P, Sb, S, Pn, O, NN and interstitial H","volume":"149","author":"Albu","year":"2002","journal-title":"J. Electrochem. Soc."},{"key":"sstad7673bib23","doi-asserted-by":"publisher","first-page":"458","DOI":"10.1016\/j.carbon.2018.01.028","article-title":"N-type BS co-doping and S doping in diamond from first principles","volume":"130","author":"Tang","year":"2018","journal-title":"Carbon"},{"key":"sstad7673bib24","doi-asserted-by":"publisher","first-page":"7703","DOI":"10.1073\/pnas.1821612116","article-title":"Boron-oxygen complex yields n-type surface layer in semiconducting diamond","volume":"116","author":"Liu","year":"2019","journal-title":"Proc. Natl Acad. Sci."},{"key":"sstad7673bib25","doi-asserted-by":"publisher","DOI":"10.1016\/j.matlet.2022.132345","article-title":"Morphology, defects and electrical properties of boron-doped single crystal diamond under various oxygen concentration","volume":"322","author":"Wang","year":"2022","journal-title":"Mater. Lett."},{"key":"sstad7673bib26","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2021.110515","article-title":"N-type diamond semiconductor induced by co-doping selenium and boron","volume":"196","author":"Wu","year":"2021","journal-title":"Comput. Mater. Sci."},{"key":"sstad7673bib27","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.91.126406","article-title":"Design of shallow donor levels in diamond by isovalent-donor coupling","volume":"91","author":"Segev","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"sstad7673bib28","doi-asserted-by":"publisher","first-page":"857","DOI":"10.1016\/j.carbon.2020.09.065","article-title":"Hunting the elusive shallow n-type donor-an ab initio study of Li and N co-doped diamond","volume":"171","author":"Conejeros","year":"2021","journal-title":"Carbon"},{"key":"sstad7673bib29","doi-asserted-by":"publisher","first-page":"2971","DOI":"10.1002\/pssa.200776310","article-title":"Multi-impurity complexes for n-type diamond: a computational study","volume":"204","author":"Eyre","year":"2007","journal-title":"Phys. Status Solidi a"},{"key":"sstad7673bib30","doi-asserted-by":"publisher","first-page":"976","DOI":"10.1063\/1.125910","article-title":"Efficient n-type doping of diamond using surfactant-mediated epitaxial growth","volume":"76","author":"Yu","year":"2000","journal-title":"Appl. Phys. Lett."},{"key":"sstad7673bib31","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtcomm.2019.100847","article-title":"First-principles calculations of co-doping impurities in diamond","volume":"23","author":"Shen","year":"2020","journal-title":"Mater. Today Commun."},{"key":"sstad7673bib32","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953","article-title":"Projector augmented-wave method","volume":"50","author":"Bl\u00f6chl","year":"1994","journal-title":"Phys. Rev. B"},{"key":"sstad7673bib33","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"sstad7673bib34","doi-asserted-by":"publisher","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","article-title":"Special points for Brillouin-zone integrations","volume":"13","author":"Monkhorst","year":"1976","journal-title":"Phys. Rev. B"},{"key":"sstad7673bib35","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.92.017402","article-title":"Shallow donors in diamond: chalcogens, pnictogens and their hydrogen complexes","volume":"92","author":"Sque","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"sstad7673bib36","doi-asserted-by":"publisher","first-page":"684","DOI":"10.1016\/j.diamond.2003.08.028","article-title":"Donor and acceptor states in diamond","volume":"13","author":"Goss","year":"2004","journal-title":"Diam. Relat. Mater."},{"key":"sstad7673bib37","doi-asserted-by":"publisher","first-page":"6851","DOI":"10.1103\/PhysRevB.62.6851","article-title":"Slater transition-state band-structure calculations","volume":"62","author":"Liberman","year":"2000","journal-title":"Phys. Rev. B"},{"key":"sstad7673bib38","doi-asserted-by":"publisher","first-page":"3851","DOI":"10.1063\/1.1682673","article-title":"First-principles calculations for defects and impurities: applications to III-nitrides","volume":"95","author":"Van de Walle","year":"2004","journal-title":"J. Appl. Phys."},{"key":"sstad7673bib39","doi-asserted-by":"publisher","first-page":"253","DOI":"10.1103\/RevModPhys.86.253","article-title":"First-principles calculations for point defects in solids","volume":"86","author":"Freysoldt","year":"2014","journal-title":"Rev. Mod. Phys."},{"key":"sstad7673bib40","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.102.016402","article-title":"Fully ab initio finite-size corrections for charged-defect supercell calculations","volume":"102","author":"Freysoldt","year":"2009","journal-title":"Phys. Rev. Lett."},{"key":"sstad7673bib41","doi-asserted-by":"publisher","first-page":"8207","DOI":"10.1063\/1.1564060","article-title":"Hybrid functionals based on a screened coulomb potential","volume":"118","author":"Heyd","year":"2003","journal-title":"J. Chem. Phys."},{"key":"sstad7673bib42","doi-asserted-by":"publisher","first-page":"1307","DOI":"10.1016\/j.diamond.2008.03.028","article-title":"A theoretical study of the effect of nitrogen, boron and phosphorus impurities on the growth and morphology of diamond surfaces","volume":"17","author":"Shah","year":"2008","journal-title":"Diam. Relat. Mater."},{"key":"sstad7673bib43","doi-asserted-by":"publisher","first-page":"427","DOI":"10.3390\/cryst9080427","article-title":"The influence of B, N and Si doping on the CH3 adsorption on the diamond surface based on DFT calculations","volume":"9","author":"Wang","year":"2019","journal-title":"Crystals"},{"key":"sstad7673bib44","doi-asserted-by":"publisher","first-page":"L537","DOI":"10.1088\/0022-3719\/9\/19\/005","article-title":"The A nitrogen aggregate in diamond-its symmetry and possible structure","volume":"9","author":"Davies","year":"1976","journal-title":"J. Phys. C: Solid State Phys."},{"key":"sstad7673bib45","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.15586","article-title":"EPR and N 14 electron-nuclear double-resonance measurements on the ionized nearest-neighbor dinitrogen center in diamond","volume":"50","author":"Tucker","year":"1994","journal-title":"Phys. Rev. B"},{"key":"sstad7673bib46","doi-asserted-by":"publisher","DOI":"10.1063\/1.2135875","article-title":"Field emission mechanism of oxidized highly phosphorus-doped homoepitaxial diamond (111)","volume":"87","author":"Yamada","year":"2005","journal-title":"Appl. Phys. Lett."},{"key":"sstad7673bib47","doi-asserted-by":"publisher","first-page":"668","DOI":"10.1016\/j.apsusc.2018.08.251","article-title":"First principles calculations of the adsorption and migration behaviors of N atoms on the H-terminated diamond (001) surface","volume":"463","author":"Liu","year":"2019","journal-title":"Appl. Surf. Sci."}],"container-title":["Semiconductor Science and Technology"],"original-title":[],"link":[{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1361-6641\/ad7673","content-type":"text\/html","content-version":"am","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1361-6641\/ad7673\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1361-6641\/ad7673","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1361-6641\/ad7673\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1361-6641\/ad7673\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"syndication"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1361-6641\/ad7673\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1361-6641\/ad7673\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"similarity-checking"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1361-6641\/ad7673\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,12,19]],"date-time":"2024-12-19T12:07:28Z","timestamp":1734610048000},"score":1,"resource":{"primary":{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1361-6641\/ad7673"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,9,12]]},"references-count":47,"journal-issue":{"issue":"10","published-online":{"date-parts":[[2024,9,12]]},"published-print":{"date-parts":[[2024,10,1]]}},"URL":"https:\/\/doi.org\/10.1088\/1361-6641\/ad7673","relation":{},"ISSN":["0268-1242","1361-6641"],"issn-type":[{"value":"0268-1242","type":"print"},{"value":"1361-6641","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,9,12]]},"assertion":[{"value":"The ab initio study of n-type nitrogen and gallium co-doped diamond","name":"article_title","label":"Article Title"},{"value":"Semiconductor Science and Technology","name":"journal_title","label":"Journal Title"},{"value":"paper","name":"article_type","label":"Article Type"},{"value":"\u00a9 2024 The Author(s). Published by IOP Publishing Ltd","name":"copyright_information","label":"Copyright Information"},{"value":"2023-10-27","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2024-04-10","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2024-09-12","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}