Sf. Ren et al., STUDY OF RECONSTRUCTION AT INTERFACES OF CDSE ZNTE SUPERLATTICES BY TOTAL-ENERGY CALCULATIONS/, Journal of vacuum science & technology. B, Microelectronics and nanometer structures processing, measurement and phenomena, 13(4), 1995, pp. 1711-1714
ZnTe/CdSe superlattices are II-VI heterostructures with a lattice mism
atch less than 0.3%, so strain effects are expected to be negligible f
or ideal structures except for the two interface layers that consist o
f ZnSe and CdTe. Recent experiments indicated the exchange of whole at
omic layers across the interfaces in ZnTe/CdSe superlattices despite t
he fact that more atomic layers near the interface would become strain
ed. To understand such exchanges, first-principles pseudopotential stu
dies of several different interface structures were performed. Total e
nergies, band offsets, and band structures of superlattices with diffe
rent atomic rearrangements at interfaces are studied and compared. Our
results indicate that the exchange of cation atomic layers across an
anion atomic layer in these superlattices is energetically favorable.
(C) 1995 American Vacuum Society.