{"title":"Indirect doping effects from impurities in MoS 2 /h-BN heterostructures","authors":"R. Gillen, J. Robertson, J. Maultzsch","doi":"10.1103/PhysRevB.90.075437","DOIUrl":null,"url":null,"abstract":"We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and ${\\mathrm{MoS}}_{2}$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent ${\\mathrm{MoS}}_{2}$ layer. Our calculations predict that $n$ doping of the boron nitride subsystem by oxygen, carbon, and sulfur impurities causes noticeable charge transfer into the conduction band of the ${\\mathrm{MoS}}_{2}$ sheet, while $p$ doping by beryllium and carbon leaves the molybdenum disulphide layer largely unaffected. Intercalated sodium atoms lead to a significant increase of the interlayer distance in the heterostructure and to a metallic ground state of the ${\\mathrm{MoS}}_{2}$ subsystem. The presence of such $n$ dopants leads to a distinct change of valence-band and conduction-band offsets, suggesting that doped h-BN remains a suitable substrate and gate material for applications of $n$-type ${\\mathrm{MoS}}_{2}$.","PeriodicalId":48701,"journal":{"name":"Physical Review B","volume":"40 1","pages":"075437"},"PeriodicalIF":3.2000,"publicationDate":"2014-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1103/PhysRevB.90.075437","citationCount":"37","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Review B","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1103/PhysRevB.90.075437","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 37
Abstract
We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and ${\mathrm{MoS}}_{2}$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent ${\mathrm{MoS}}_{2}$ layer. Our calculations predict that $n$ doping of the boron nitride subsystem by oxygen, carbon, and sulfur impurities causes noticeable charge transfer into the conduction band of the ${\mathrm{MoS}}_{2}$ sheet, while $p$ doping by beryllium and carbon leaves the molybdenum disulphide layer largely unaffected. Intercalated sodium atoms lead to a significant increase of the interlayer distance in the heterostructure and to a metallic ground state of the ${\mathrm{MoS}}_{2}$ subsystem. The presence of such $n$ dopants leads to a distinct change of valence-band and conduction-band offsets, suggesting that doped h-BN remains a suitable substrate and gate material for applications of $n$-type ${\mathrm{MoS}}_{2}$.
期刊介绍:
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