Dopant atoms segregate to SiO2/Si(001) interfaces. This causes problems dur
ing manufacture of submicron microelectronic devices. On the basis of ab in
itio calculations, we identify the physical mechanism by which P atoms are
trapped and deactivated at SiO2/Si(001), We argue that segregation can occu
r to defected as well as to defect-free interfaces. In the latter case, the
interfacial stress stabilizes pairs of threefold-coordinated phosphorus at
oms. Implications for Complementary Metal-Oxide-Semiconductor (CMOS) proces
s design are discussed. (C) 2000 Elsevier Science Ltd. All rights reserved.