Doping strategies to control A-centres in silicon: Insights from hybrid density functional theory

Handle URI:
http://hdl.handle.net/10754/563190
Title:
Doping strategies to control A-centres in silicon: Insights from hybrid density functional theory
Authors:
Wang, Hao; Chroneos, Alexander I.; Londos, Charalampos A.; Sgourou, Efstratia N.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Hybrid density functional theory is used to gain insights into the interaction of intrinsic vacancies (V) and oxygen-vacancy pairs (VO, known as A-centres) with the dopants (D) germanium (Ge), tin (Sn), and lead (Pb) in silicon (Si). We determine the structures as well as binding and formation energies of the DVO and DV complexes. The results are discussed in terms of the density of states and in view of the potential of isovalent doping to control A-centres in Si. We argue that doping with Sn is the most efficient isovalent doping strategy to suppress A-centres by the formation of SnVO complexes, as these are charge neutral and strongly bound. © 2014 the Owner Societies.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Physical Chemistry Chemical Physics
Issue Date:
2014
DOI:
10.1039/c4cp00454j
Type:
Article
ISSN:
14639076
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorWang, Haoen
dc.contributor.authorChroneos, Alexander I.en
dc.contributor.authorLondos, Charalampos A.en
dc.contributor.authorSgourou, Efstratia N.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T11:37:49Zen
dc.date.available2015-08-03T11:37:49Zen
dc.date.issued2014en
dc.identifier.issn14639076en
dc.identifier.doi10.1039/c4cp00454jen
dc.identifier.urihttp://hdl.handle.net/10754/563190en
dc.description.abstractHybrid density functional theory is used to gain insights into the interaction of intrinsic vacancies (V) and oxygen-vacancy pairs (VO, known as A-centres) with the dopants (D) germanium (Ge), tin (Sn), and lead (Pb) in silicon (Si). We determine the structures as well as binding and formation energies of the DVO and DV complexes. The results are discussed in terms of the density of states and in view of the potential of isovalent doping to control A-centres in Si. We argue that doping with Sn is the most efficient isovalent doping strategy to suppress A-centres by the formation of SnVO complexes, as these are charge neutral and strongly bound. © 2014 the Owner Societies.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleDoping strategies to control A-centres in silicon: Insights from hybrid density functional theoryen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Chemistry Chemical Physicsen
dc.contributor.institutionEngineering and Innovation, Open University, Milton Keynes MK7 6AA, United Kingdomen
dc.contributor.institutionDepartment of Materials, Imperial College, London SW7 2AZ, United Kingdomen
dc.contributor.institutionUniversity of Athens, Solid State Physics Section, Panepistimiopolis Zografos, Athens 157 84, Greeceen
kaust.authorWang, Haoen
kaust.authorSchwingenschlögl, Udoen
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