S-doped BaTiO3 to regulate photovoltaic properties

We performed a numerical evaluation on the electronic and optical properties of BaTiO3 with different S doping modes by using first-principles approach. It was found that S replacement of O in BaTiO3 has both apical and equatorial positions, i.e., replacing O in the polarized direction and replacing...

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Bibliographic Details
Published in:Materials science in semiconductor processing 2023-12, Vol.168, p.107848, Article 107848
Main Authors: Tang, Jinyu, Wang, Jianpei, Yang, Ping
Format: Article
Language:English
Subjects:
Band gap
BaTiO3 ferroelectric materials
First-principles approach
Photovoltaic
S doping modes
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Summary:We performed a numerical evaluation on the electronic and optical properties of BaTiO3 with different S doping modes by using first-principles approach. It was found that S replacement of O in BaTiO3 has both apical and equatorial positions, i.e., replacing O in the polarized direction and replacing O in the unpolarized direction and that S doping in both positions in BaTiO3 reduces the band gap. Specifically, replacing O in the apical and equatorial positions reduces the band gap from the original undoped 2.27 eV–1.41 eV and 1.65 eV, respectively. Moreover, S substitution in the apical direction possesses a lower energy bandgap, greater polarization strength, and higher absorption coefficient in the visible range. We concluded that O in the apical direction of BaTiO3 is the best position for S substitution. The result showed that the band gap of BaTiO3-xSx can also be adjusted by varying the amount of S doping. It implies that the potential of S-doped BaTiO3 for ferroelectric photovoltaic applications.
ISSN:1369-8001
1873-4081
DOI:10.1016/j.mssp.2023.107848