Effect of Co2+ doping on photoelectric properties of ZnO crystal planes

•ZnO nanoparticles were successfully synthesized by chemical precipitation method and doped on the surface of Co2+.•The effects of Co2+ doping on the characteristic adsorption species and optoelectronic properties of the ZnO crystal surface have been simulated by density functional theory (DFT).•The simulated data show the characteristic adsorption species of crystal plane changed before and after doping with Co2+.•The conductivity is proportional to the coverage rate before doping with Co2+, The conductivity is inversely proportional to the coverage rate after doping with Co2+.•The photocurrent spectrum fitting data is consistent with the regular of experimental data, indicating that the chemical adsorption of characteristic adsorbed O2 and the conductivity of materials can be regulated by crystal plane Co2+ doping.