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Abstract: The modulations of electronic band structure of Hf2CO2MXene through substitution-doping approaches (two different substitution sites, i.e., C and O sites) are theoretically studied within the first-principles density functional theory. It is found that SiC-, GeC-, BNC-, and NFO-doped Hf2CO2nanosheets remain semiconductor properties with a wide range of band gap, while NC/O-, BO-, PO-, and FO-doped Hf2CO2nanosheets possess to degenerate semiconductor or metallic characters. The orbital contribution analysis indicates that the pstates of dopants play an important role in modulating the electronic band structures of the doped Hf2CO2nanosheets. Furthermore, negative solution energy and binding energy of the above doped systems indicate the feasibility of the doping technique. We hope that these results can provide a theoretical basis to engineer the band gap of Hf2CO2MXene materials and even guide these materials design and optimization in the applications of electronics. Graphic abstract: