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
MetadataShow full item record
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.
PublisherRoyal Society of Chemistry (RSC)
- Rationalizing and functionalizing stannaspherene: Very stable stannaspherene "alloys".
- Authors: Zdetsis AD
- Issue date: 2009 Dec 14
- A new hematite photoanode doping strategy for solar water splitting: oxygen vacancy generation.
- Authors: Yang TY, Kang HY, Sim U, Lee YJ, Lee JH, Koo B, Nam KT, Joo YC
- Issue date: 2013 Feb 14
- The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2.
- Authors: Grau-Crespo R, Schwingenschlögl U
- Issue date: 2011 Aug 24
- Energetic and electronic properties of X- (Si, Ge, Sn, Pb) doped TiO2 from first-principles.
- Authors: Long R, Dai Y, Meng G, Huang B
- Issue date: 2009 Oct 1
- Doping stability of nonphotorefractive ions in stoichiometric and congruent LiNbO<sub>3</sub>.
- Authors: Li L, Li Y, Zhao X
- Issue date: 2018 Jun 27