TY - JOUR
T1 - Doping strategies to control A-centres in silicon: Insights from hybrid density functional theory
AU - Wang, Hao
AU - Chroneos, Alexander I.
AU - Londos, Charalampos A.
AU - Sgourou, Efstratia N.
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2014
Y1 - 2014
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/563190
UR - http://xlink.rsc.org/?DOI=c4cp00454j
UR - http://www.scopus.com/inward/record.url?scp=84898468277&partnerID=8YFLogxK
U2 - 10.1039/c4cp00454j
DO - 10.1039/c4cp00454j
M3 - Article
C2 - 24667874
SN - 1463-9076
VL - 16
SP - 8487
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 18
ER -