ZnO gap engineering by doping with III-V compounds.

Gap engineering of ZnO by codoping it with III-V materials is investigated using model and ab initio calculation. Our results show that the codoped materials (ZnO)1-x (III-V)x , where (III-V) stands for GaN, AlN, AlP, BN, BP exhibit energy band gaps that get smaller as the dopant concentrations x is increased. Even at a very small dopant concentration the obtained band gaps are found to be much smaller than that of ZnO making the studied (ZnO)1-x(III-V)x materials promising candidates for photoelectrochemical water splitting.