The
h-LuFeO
3 is a kind of narrow band gap hexagonal ferrite material, with a good application prospect in the field of ferroelectric photovoltaic. However, the low polarization intensity of
h-LuFeO
3 makes the recombination rate of photogenerated electrons and holes large, which is not conducive to the improvement of the efficiency of
h-LuFeO
3-based ferroelectric photovoltaic cells. In order to improve the ferroelectricity and optical absorption properties of
h-LuFeO
3, the first principles method is used to calculate the doping formation energy values of In atom at different positions of
h-LuFeO
3, and the most stable doping position is determined. The comparisons of band gap, optical absorption performance and polarization intensity among
h-Lu
1-xIn
xFeO
3 (
x = 0, 0.167, 0.333, 0.667) are made. With the increase of In doping, the cells of
h-Lu
1–xIn
xFeO
3 stretch along the
c-axis. The ratio of the lattice constant
c/
a increases from 1.94 at
x = 0 to 2.04 at
x = 0.667 when all the positions of In replace P1 position. Using the qualitative calculation of Berne effective charge, the results show that the ferroelectric polarization intensity of
h-LuFeO
3,
h-Lu
0.833In
0.167FeO
3,
h-Lu
0.667In
0.333FeO
3 and
h-Lu
0.333In
0.667FeO
3 along the
c-axis are 3.93, 5.91, 7.92, and 11.02 μC·cm
–2, respectively. Therefore, with the increase of the number of In atoms replacing Lu atoms, the lattice constant
c/
a ratio of
h-Lu
1–xIn
xFeO
3 increases, which can improve the ferroelectric polarization strength of the material. By analyzing the density of states of
h-LuFeO
3 and
h-Lu
0.333In
0.667FeO
3, we can see that In doping enhances the Fe-O orbital hybridization in
h-Lu
0.333In
0.667FeO
3, and makes the optical absorption coefficient of
h-Lu
0.333In
0.667FeO
3 in the solar light range larger. In summary, In doped
h-LuFeO
3 is an effective method to improve its polarization intensity and optical absorption coefficient, which is of great significance for improving the performance of ferroelectric photovoltaic.