Doping strategies to control A-centres in silicon: Insights from hybrid density functional theory
Chroneos, Alexander I.
Londos, Charalampos A.
Sgourou, Efstratia N.
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/563190
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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.
CitationWang, 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/c4cp00454j
PublisherRoyal Society of Chemistry (RSC)
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