TY - JOUR
T1 - Arsenic defect complexes at SiO2/Si interfaces
T2 - A density functional theory study
AU - Kong, Ning
AU - Kirichenko, Taras A.
AU - Hwang, Gyeong S.
AU - Banerjee, Sanjay K.
PY - 2009/11/30
Y1 - 2009/11/30
N2 - The behavior of arsenic defect complexes at amorphous SiO2/Si (110) interfaces has been studied using density-functional theory calculation. We find that arsenic defect complexes that are stable in bulk Si show moderate energy gain in SiO2/Si interface region due to the interface-induced strain effect. We have identified three arsenic defect complex configurations, Asit, As2 I2I, and As2 I 2II, which exist only at SiO2 /Si interface. These interface arsenic defect complexes are highly stabilized due to their unique bonding configurations at SiO2 /Si interface. Therefore, they could contribute to arsenic segregation as both initial stage precursor and dopant trapping sites. Our calculation indicates that arsenic atoms trapped in such interface complexes are electrically inactive. Finally, the formation and evolution dynamics of interface arsenic defect complexes are discussed.
AB - The behavior of arsenic defect complexes at amorphous SiO2/Si (110) interfaces has been studied using density-functional theory calculation. We find that arsenic defect complexes that are stable in bulk Si show moderate energy gain in SiO2/Si interface region due to the interface-induced strain effect. We have identified three arsenic defect complex configurations, Asit, As2 I2I, and As2 I 2II, which exist only at SiO2 /Si interface. These interface arsenic defect complexes are highly stabilized due to their unique bonding configurations at SiO2 /Si interface. Therefore, they could contribute to arsenic segregation as both initial stage precursor and dopant trapping sites. Our calculation indicates that arsenic atoms trapped in such interface complexes are electrically inactive. Finally, the formation and evolution dynamics of interface arsenic defect complexes are discussed.
UR - http://www.scopus.com/inward/record.url?scp=77954752394&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.80.205328
DO - 10.1103/PhysRevB.80.205328
M3 - Article
AN - SCOPUS:77954752394
SN - 1098-0121
VL - 80
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 20
M1 - 205328
ER -