Electronic structures of silicon doped ZnO

We have calculated the electronic structure of ZnO systems doped with Silicon (Si) using generalized gradient approximation. We found that a donor level is formed while Zn is substituted by Si. The variation in band gap is calculated as a function of Si concentration in Zn1−xSixO ( 0 ≤ x ≤ 12.5 ) system and comparisons are made with recently published experimental results. Further, we observed that, substitution of Si at O site forms deep acceptor levels near the top of the valence band, and thereby a weak p-type transformation of the system can be realized.