Doping strategies to control A-centres in silicon: Insights from hybrid density functional theory
Type
ArticleAuthors
Wang, HaoChroneos, Alexander I.
Londos, Charalampos A.
Sgourou, Efstratia N.
Schwingenschlögl, Udo

KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2014Permanent link to this record
http://hdl.handle.net/10754/563190
Metadata
Show full item recordAbstract
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.Citation
Wang, H., Chroneos, A., Londos, C. A., Sgourou, E. N., & Schwingenschlögl, U. (2014). Doping strategies to control A-centres in silicon: insights from hybrid density functional theory. Physical Chemistry Chemical Physics, 16(18), 8487. doi:10.1039/c4cp00454jPublisher
Royal Society of Chemistry (RSC)PubMed ID
24667874ae974a485f413a2113503eed53cd6c53
10.1039/c4cp00454j
Scopus Count
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