Indium-free nonmetal and Nb co-doped anatase TiO2 transparent conductive oxide materials for photovoltaic applications: From first-principles calculations to macroscopic simulation

Various researchers have attempted to design indium-free transparent conductive materials. This study first employed density functional theory combined with the Hubbard U parameter to predict the photoelectric properties of nonmetal (B, C, N, F, P, and S) and Nb co-doped anatase TiO2. The results indicate that Ti0.875Nb0.125O1.96875N0.03125, Ti0.9375Nb0.0625O1.96875F0.03125, Ti0.875Nb0.125O1.96875P0.03125 and Ti0.9375Nb0.0625O1.96875S0.03125 possess characteristics of n-type semiconductors with high transmittance, exceptional thermal stability and wide bandgap. Notably, Ti0.9375Nb0.0625O1.96875S0.03125 exhibits optimal electronic conductivity due to its lower effective mass and higher electron concentration. Then, we used the SCAPS-1D solar cell simulation software to simulate the macroscopic characteristics of the MASnI3-based perovskite solar cell with Ti0.9375Nb0.0625O1.96875S0.03125 transparent conductive oxide layer based on the microscopic properties computed at the density functional theory level. A maximum efficiency of 27.17 % is obtained by regulating the thickness, electron affinity, and defect density of Ti0.9375Nb0.0625O1.96875S0.03125 layer and the thickness of MASnI3 absorber layer. The findings highlight the tremendous potential of Ti0.9375Nb0.0625O1.96875S0.03125 as an indium-free transparent conductive oxide candidate material for photovoltaic applications.