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

•Effect of nonmetal (B, C, N, F, P, and S) and Nb codoping on the structural and photoelectric properties of anatase TiO2.•Ti0.875Nb0.125O0.96875N0.03125, Ti0.9375Nb0.0625O0.96875F0.03125, Ti0.875Nb0.125O0.96875P0.03125 and Ti0.9375Nb0.0625O0.96875S0.03125 possess characteristics of n-type semicondu...

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Published in:Results in physics 2024-06, Vol.61, p.107710, Article 107710
Main Authors: Xiao, Xiang-Jiang, Tu, Jie-Lei, Zhu, Han-Ming, Yang, Yan-Yun, Wu, Jia-Hao, Liu, Zu-Ming, Liu, Lei
Format: Article
Language:English
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Summary:•Effect of nonmetal (B, C, N, F, P, and S) and Nb codoping on the structural and photoelectric properties of anatase TiO2.•Ti0.875Nb0.125O0.96875N0.03125, Ti0.9375Nb0.0625O0.96875F0.03125, Ti0.875Nb0.125O0.96875P0.03125 and Ti0.9375Nb0.0625O0.96875S0.03125 possess characteristics of n-type semiconductors with high transmittance, exceptional thermal stability and wide bandgap.•Ti0.9375Nb0.0625O1.96875S0.03125 exhibits optimal electronic conductivity due to its lower effective mass and higher electron concentration.•Under optimized conditions, an efficiency of 27.17 % is obtained for the MASnI3-based perovskite solar cell with Ti0.9375Nb0.0625O0.96875S0.03125 as the transparent conductive oxide layer. 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.
ISSN:2211-3797
2211-3797
DOI:10.1016/j.rinp.2024.107710