First principles study of CuAlO_2 doping with S

摘要

We study the electronic properties of CuAlO2 doped with S by the first principles calculations and find that the band gap of CuAlO2 is reduced after the doping.At the same time,the effective masses are also reduced and the density of states could cross the Fermi level.These results show that the conductivity of CuAlO2 could be enhanced by doping the impurities of S,which needs to be further studied.