{"id":"https://openalex.org/W2124152929","doi":"https://doi.org/10.3390/computation3040657","title":"Optical Properties of Silicon-Rich Silicon Nitride (SixNyHz) from First Principles","display_name":"Optical Properties of Silicon-Rich Silicon Nitride (SixNyHz) from First Principles","publication_year":2015,"publication_date":"2015-12-08","ids":{"openalex":"https://openalex.org/W2124152929","doi":"https://doi.org/10.3390/computation3040657","mag":"2124152929"},"language":"en","primary_location":{"id":"doi:10.3390/computation3040657","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation3040657","pdf_url":"https://www.mdpi.com/2079-3197/3/4/657/pdf?version=1449564302","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"type":"article","indexed_in":["arxiv","crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2079-3197/3/4/657/pdf?version=1449564302","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Shu Tao","orcid":"https://orcid.org/0000-0002-5849-1215"},"institutions":[{"id":"https://openalex.org/I4210093566","display_name":"National Institute for Subatomic Physics","ror":"https://ror.org/00f9tz983","country_code":"NL","type":"facility","lineage":["https://openalex.org/I2800991832","https://openalex.org/I4210093566"]},{"id":"https://openalex.org/I98358874","display_name":"Delft University of Technology","ror":"https://ror.org/02e2c7k09","country_code":"NL","type":"education","lineage":["https://openalex.org/I98358874"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Shu Tao","raw_affiliation_strings":["Charged Particle Optics, Faculty of Applied Sciences, Delft University of Technology TNW, Mekelweg 15, Delft 2629 JB, The Netherlands","National Institute for Subatomic Physics, Nikhef Science Park 105, Amsterdam 1098 XG, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Charged Particle Optics, Faculty of Applied Sciences, Delft University of Technology TNW, Mekelweg 15, Delft 2629 JB, The Netherlands","institution_ids":["https://openalex.org/I98358874"]},{"raw_affiliation_string":"National Institute for Subatomic Physics, Nikhef Science Park 105, Amsterdam 1098 XG, The Netherlands","institution_ids":["https://openalex.org/I4210093566"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Anne Theulings","orcid":null},"institutions":[{"id":"https://openalex.org/I98358874","display_name":"Delft University of Technology","ror":"https://ror.org/02e2c7k09","country_code":"NL","type":"education","lineage":["https://openalex.org/I98358874"]},{"id":"https://openalex.org/I4210093566","display_name":"National Institute for Subatomic Physics","ror":"https://ror.org/00f9tz983","country_code":"NL","type":"facility","lineage":["https://openalex.org/I2800991832","https://openalex.org/I4210093566"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Anne Theulings","raw_affiliation_strings":["Charged Particle Optics, Faculty of Applied Sciences, Delft University of Technology TNW, Mekelweg 15, Delft 2629 JB, The Netherlands","National Institute for Subatomic Physics, Nikhef Science Park 105, Amsterdam 1098 XG, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Charged Particle Optics, Faculty of Applied Sciences, Delft University of Technology TNW, Mekelweg 15, Delft 2629 JB, The Netherlands","institution_ids":["https://openalex.org/I98358874"]},{"raw_affiliation_string":"National Institute for Subatomic Physics, Nikhef Science Park 105, Amsterdam 1098 XG, The Netherlands","institution_ids":["https://openalex.org/I4210093566"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Violeta Prodanovi\u0107","orcid":null},"institutions":[{"id":"https://openalex.org/I98358874","display_name":"Delft University of Technology","ror":"https://ror.org/02e2c7k09","country_code":"NL","type":"education","lineage":["https://openalex.org/I98358874"]},{"id":"https://openalex.org/I4210093566","display_name":"National Institute for Subatomic Physics","ror":"https://ror.org/00f9tz983","country_code":"NL","type":"facility","lineage":["https://openalex.org/I2800991832","https://openalex.org/I4210093566"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Violeta Prodanovi\u0107","raw_affiliation_strings":["Charged Particle Optics, Faculty of Applied Sciences, Delft University of Technology TNW, Mekelweg 15, Delft 2629 JB, The Netherlands","National Institute for Subatomic Physics, Nikhef Science Park 105, Amsterdam 1098 XG, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Charged Particle Optics, Faculty of Applied Sciences, Delft University of Technology TNW, Mekelweg 15, Delft 2629 JB, The Netherlands","institution_ids":["https://openalex.org/I98358874"]},{"raw_affiliation_string":"National Institute for Subatomic Physics, Nikhef Science Park 105, Amsterdam 1098 XG, The Netherlands","institution_ids":["https://openalex.org/I4210093566"]}]},{"author_position":"middle","author":{"id":null,"display_name":"John Smedley","orcid":null},"institutions":[{"id":"https://openalex.org/I200870766","display_name":"Brookhaven National Laboratory","ror":"https://ror.org/02ex6cf31","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I200870766","https://openalex.org/I39565521","https://openalex.org/I4210142672"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John Smedley","raw_affiliation_strings":["Brookhaven National Laboratory, Upton, NY 11973, USA"],"affiliations":[{"raw_affiliation_string":"Brookhaven National Laboratory, Upton, NY 11973, USA","institution_ids":["https://openalex.org/I200870766"]}]},{"author_position":"last","author":{"id":null,"display_name":"Harry Van der Graaf","orcid":null},"institutions":[{"id":"https://openalex.org/I4210093566","display_name":"National Institute for Subatomic Physics","ror":"https://ror.org/00f9tz983","country_code":"NL","type":"facility","lineage":["https://openalex.org/I2800991832","https://openalex.org/I4210093566"]},{"id":"https://openalex.org/I98358874","display_name":"Delft University of Technology","ror":"https://ror.org/02e2c7k09","country_code":"NL","type":"education","lineage":["https://openalex.org/I98358874"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Harry Van der Graaf","raw_affiliation_strings":["Charged Particle Optics, Faculty of Applied Sciences, Delft University of Technology TNW, Mekelweg 15, Delft 2629 JB, The Netherlands","National Institute for Subatomic Physics, Nikhef Science Park 105, Amsterdam 1098 XG, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Charged Particle Optics, Faculty of Applied Sciences, Delft University of Technology TNW, Mekelweg 15, Delft 2629 JB, The Netherlands","institution_ids":["https://openalex.org/I98358874"]},{"raw_affiliation_string":"National Institute for Subatomic Physics, Nikhef Science Park 105, Amsterdam 1098 XG, The Netherlands","institution_ids":["https://openalex.org/I4210093566"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I4210093566","https://openalex.org/I98358874"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":0.5599,"has_fulltext":false,"cited_by_count":19,"citation_normalized_percentile":{"value":0.64190938,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"3","issue":"4","first_page":"657","last_page":"669"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11169","display_name":"Silicon Nanostructures and Photoluminescence","score":0.628000020980835,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11169","display_name":"Silicon Nanostructures and Photoluminescence","score":0.628000020980835,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10472","display_name":"Semiconductor materials and devices","score":0.05820000171661377,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10478","display_name":"Diamond and Carbon-based Materials Research","score":0.027000000700354576,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/dangling-bond","display_name":"Dangling bond","score":0.758899986743927},{"id":"https://openalex.org/keywords/refractive-index","display_name":"Refractive index","score":0.6930000185966492},{"id":"https://openalex.org/keywords/silicon","display_name":"Silicon","score":0.5471000075340271},{"id":"https://openalex.org/keywords/silicon-nitride","display_name":"Silicon nitride","score":0.5388000011444092},{"id":"https://openalex.org/keywords/absorption","display_name":"Absorption (acoustics)","score":0.5051000118255615},{"id":"https://openalex.org/keywords/intensity","display_name":"Intensity (physics)","score":0.48410001397132874},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.4352000057697296},{"id":"https://openalex.org/keywords/range","display_name":"Range (aeronautics)","score":0.3953999876976013}],"concepts":[{"id":"https://openalex.org/C32424582","wikidata":"https://www.wikidata.org/wiki/Q5216183","display_name":"Dangling bond","level":3,"score":0.758899986743927},{"id":"https://openalex.org/C42067758","wikidata":"https://www.wikidata.org/wiki/Q174102","display_name":"Refractive index","level":2,"score":0.6930000185966492},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6583999991416931},{"id":"https://openalex.org/C544956773","wikidata":"https://www.wikidata.org/wiki/Q670","display_name":"Silicon","level":2,"score":0.5471000075340271},{"id":"https://openalex.org/C2777431650","wikidata":"https://www.wikidata.org/wiki/Q413828","display_name":"Silicon nitride","level":3,"score":0.5388000011444092},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.5051000118255615},{"id":"https://openalex.org/C93038891","wikidata":"https://www.wikidata.org/wiki/Q1061524","display_name":"Intensity (physics)","level":2,"score":0.48410001397132874},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.4352000057697296},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.4198000133037567},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.4074000120162964},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.3953999876976013},{"id":"https://openalex.org/C87976508","wikidata":"https://www.wikidata.org/wiki/Q1498213","display_name":"Microstructure","level":2,"score":0.3928999900817871},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.36169999837875366},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.35010001063346863},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.3441999852657318},{"id":"https://openalex.org/C79689650","wikidata":"https://www.wikidata.org/wiki/Q2387099","display_name":"Surface states","level":3,"score":0.33059999346733093},{"id":"https://openalex.org/C2776798109","wikidata":"https://www.wikidata.org/wiki/Q11391","display_name":"Ultraviolet","level":2,"score":0.3158999979496002},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.31529998779296875},{"id":"https://openalex.org/C53964469","wikidata":"https://www.wikidata.org/wiki/Q230895","display_name":"Density of states","level":2,"score":0.30160000920295715},{"id":"https://openalex.org/C194760766","wikidata":"https://www.wikidata.org/wiki/Q410851","display_name":"Nitride","level":3,"score":0.29409998655319214},{"id":"https://openalex.org/C119824511","wikidata":"https://www.wikidata.org/wiki/Q13553575","display_name":"Absorption spectroscopy","level":2,"score":0.2784999907016754},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.2741999924182892},{"id":"https://openalex.org/C139210041","wikidata":"https://www.wikidata.org/wiki/Q2145840","display_name":"Resonance (particle physics)","level":2,"score":0.26460000872612},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.263700008392334}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.3390/computation3040657","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation3040657","pdf_url":"https://www.mdpi.com/2079-3197/3/4/657/pdf?version=1449564302","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:1509.02177","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1509.02177","pdf_url":"https://arxiv.org/pdf/1509.02177","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"pmh:oai:mdpi.com:/2079-3197/3/4/657/","is_oa":true,"landing_page_url":"http://dx.doi.org/10.3390/computation3040657","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/computation3040657","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation3040657","pdf_url":"https://www.mdpi.com/2079-3197/3/4/657/pdf?version=1449564302","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2124152929.pdf","grobid_xml":"https://content.openalex.org/works/W2124152929.grobid-xml"},"referenced_works_count":26,"referenced_works":["https://openalex.org/W1159697213","https://openalex.org/W1568890842","https://openalex.org/W1682237890","https://openalex.org/W1965234305","https://openalex.org/W1970127494","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W2007395042","https://openalex.org/W2010055061","https://openalex.org/W2017888304","https://openalex.org/W2025297388","https://openalex.org/W2047877383","https://openalex.org/W2048040147","https://openalex.org/W2053394398","https://openalex.org/W2061883300","https://openalex.org/W2083222334","https://openalex.org/W2104926958","https://openalex.org/W2110394293","https://openalex.org/W2122022010","https://openalex.org/W2151654658","https://openalex.org/W2161217037","https://openalex.org/W2276655885","https://openalex.org/W2314766862","https://openalex.org/W2321330271","https://openalex.org/W2396863133","https://openalex.org/W6663298275"],"related_works":[],"abstract_inverted_index":{"The":[0,32,175],"real":[1],"and":[2,27,43,70,73,97,117],"imaginary":[3],"parts":[4],"of":[5,10,59,65,77,102,130,146,172,190],"the":[6,40,48,57,60,63,66,75,78,95,100,103,106,115,119,128,131,136,144,147,150,156,165,170,173,182,188],"complex":[7],"refractive":[8,28],"index":[9,29],"SixNyHz":[11],"have":[12,80],"been":[13,81,85],"calculated":[14],"from":[15],"first":[16],"principles.":[17],"Optical":[18],"spectra":[19],"for":[20,34,196],"reflectivity,":[21],"absorption":[22],"coefficient,":[23],"energy-loss":[24],"function":[25],"(ELF),":[26],"were":[30],"obtained.":[31],"results":[33,176],"Si3N4":[35],"are":[36,160],"in":[37,53,72,94,105,114,149,158,185],"agreement":[38],"with":[39],"available":[41],"theoretical":[42],"experimental":[44],"results.":[45],"To":[46],"understand":[47],"electron":[49,198],"energy":[50,108],"loss":[51,132],"mechanism":[52],"Si-rich":[54,191],"silicon":[55],"nitride,":[56],"influence":[58],"Si/N":[61],"ratio,":[62],"positions":[64],"access":[67],"Si":[68],"atoms,":[69],"H":[71,113],"on":[74,118],"surface":[76,120],"ELF":[79,104,159,189],"investigated.":[82],"It":[83,152],"has":[84,121,142,153],"found":[86],"that":[87,155],"all":[88],"defects,":[89],"such":[90],"as":[91],"dangling":[92,137],"bonds":[93],"bulk":[96,116],"surfaces,":[98],"increase":[99],"intensity":[101,129],"low":[107],"range":[109],"(below":[110],"10":[111],"eV).":[112],"a":[122],"healing":[123],"effect,":[124],"which":[125,193],"can":[126,177],"reduce":[127],"peaks":[133],"by":[134,164,169],"saturating":[135],"bonds.":[138],"Electronic":[139],"structure":[140],"analysis":[141],"confirmed":[143],"origin":[145],"changes":[148,157],"ELF.":[151],"demonstrated":[154],"not":[161],"only":[162],"affected":[163],"composition":[166],"but":[167],"also":[168],"microstructures":[171],"materials.":[174],"be":[178],"used":[179],"to":[180],"tailor":[181],"optical":[183],"properties,":[184],"this":[186],"case":[187],"Si3N4,":[192],"is":[194],"essential":[195],"secondary":[197],"emission":[199],"applications.":[200]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2016-06-24T00:00:00"}