Issue 21, 2024

Theoretical prediction and experimental synthesis of a Ba0.5Pb0.5S alloy via the molecular precursor route

Abstract

Semiconductor materials with a wide bandgap hold significant promise in the field of tandem solar cells. Ba–Pb–S ternary alloys have received growing interest due to their robust stability, diverse physicochemical properties and broad application potential based on theoretical predictions, but the experimental synthesis of Ba–Pb–S alloys has not yet been reported. In this article, density functional theory calculations indicate that the Ba0.5Pb0.5S alloy possesses desirable optoelectronic properties, including a direct bandgap (1.75 eV), a high optical absorption coefficient, and high defect tolerance. Experimentally, we developed a dibutyldithiocarbamate (DBuDTC) solution process for synthesizing Ba0.5Pb0.5S polycrystalline powders and thin films using a discrete molecular precursor strategy. Additionally, atomic-resolution scanning transmission electron microscopy provided invaluable insights into the Ba0.5Pb0.5S alloy structure. Moreover, the bandgap of Ba–Pb–S ternary alloys can be adjusted, and they exhibit outstanding storage stability under high-humidity conditions. These favorable optoelectronic properties position Ba–Pb–S alloy materials as excellent candidates for both solar energy conversion and optoelectronic materials.

Graphical abstract: Theoretical prediction and experimental synthesis of a Ba0.5Pb0.5S alloy via the molecular precursor route

Supplementary files

Article information

Article type
Research Article
Submitted
16 aug 2024
Accepted
11 sep 2024
First published
19 sep 2024

Inorg. Chem. Front., 2024,11, 7354-7363

Theoretical prediction and experimental synthesis of a Ba0.5Pb0.5S alloy via the molecular precursor route

G. Wu, L. Wang, K. Song, J. Xu, J. Li, X. Fang, D. Huang, L. Zheng, Q. Wei and W. W. Yu, Inorg. Chem. Front., 2024, 11, 7354 DOI: 10.1039/D4QI02090A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements