Chemistry Letters, Vol.31, No.6, 580-581, 2002
Electronic structure of group III elements doped into ZnO by using molecular orbital calculation
The electronic structures of ZnO doped with group III elements (B, Al, Ga and In) are calculated by using the discrete variational Xalpha method of clusters. For ZnO doped with group III elements, new states originating from group III elements appear in the band gap. The depth energy of impurity-related states is the shallowest for Al and is the deepest for B.