TY - JOUR
T1 - Doping strategies to control A-centres in silicon: insights from hybrid density functional theory
AU - Wang, H.
AU - Chroneos, A.
AU - Londos, C.A.
AU - Sgourou, E.N.
AU - Schwingenschlögl, U.
PY - 2014/2
Y1 - 2014/2
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.
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.
UR - https://www.scopus.com/pages/publications/84898468277
U2 - 10.1039/C4CP00454J
DO - 10.1039/C4CP00454J
M3 - Article
SN - 1463-9076
SN - 1463-9084
VL - 16
SP - 8487
EP - 8492
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
ER -