Theoretical investigation on structural, electronic and optical properties of Sb-doped ZnO

The geometric structure, electronic structure, and the formation energy of impurities of Sb-doped ZnO with wurtzite structures have been investigated using a first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density functional theory (DFT). The calculated results indicate that the volume of ZnO doped with sb add up, and the sb substitutional system of ZnO yields the lowest the formation energy of impurities. Furthermore, Sb dopant occupy the octahedral sites of wurtzte lattice behaves as a deep acceptor and shows p type degenerate semiconductor character. In addition, the DOS moves towards lower energy and the optical band gap is broadened It is also found that our results are in good agreement with other experimental results. The calculated results also enables more precise monitoring and controlling during the growth of ZnO p-type materials as possible.