Electronic properties of barium titanate with metal dopants

Zi-Qian Ma; Xiuli Zhu; Chuanhui Wang

doi:10.1117/12.2674182

9 March 2023 Electronic properties of barium titanate with metal dopants

Zi-Qian Ma, Xiuli Zhu, Chuanhui Wang

Proceedings Volume 12600, International Conference on Optoelectronic Materials and Devices (ICOMD 2022); 1260019 (2023) https://doi.org/10.1117/12.2674182
Event: 2022 International Conference on Optoelectronic Materials and Devices, 2022, Chongqing, China

Abstract

Based on first-principles calculations, a novel photocatalyst, Ta-doped and (Ta, N)-codoped BaTiO₃, was designed and studied to water splitting using under visible light irradiation to produce hydrogen and oxygen. We have systematically investigated the geometrical structure and electronic structure of BaTiO₃ by introducing dopants (Ta and (Ta, N)-pair) for visible-light driven photocatalyst. Our calculated result shows that the doped Ta atom may change conductivity of the pure BaTiO₃ from p-type to n-type, but is hard to lead to the narrowing of the band gap. The reduction of band gap can be achieved by codoping with Ta and N atoms, indicating that Ta and N atoms play an important role on enhanced absorption in the visible light region. We predicted that (Ta, N)-codoped BaTiO₃ could be a potential candidate as photocatalyst in solar-energy harvesting with improved efficiency. Meanwhile, our research can provide a theoretical guidance for the perovskite photocatalyst.

Citation Download Citation

Zi-Qian Ma, Xiuli Zhu, and Chuanhui Wang "Electronic properties of barium titanate with metal dopants", Proc. SPIE 12600, International Conference on Optoelectronic Materials and Devices (ICOMD 2022), 1260019 (9 March 2023); https://doi.org/10.1117/12.2674182

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available