通过分子前驱体路线合成 Ba0.5Pb0.5S 合金的理论预测和实验研究

IF 6.1 1区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR
Guoxin Wu, Liang Wang, Kepeng Song, Jiashuo Xu, Jinghai Li, Xinzhuo Fang, Dan Huang, Liqiang Zheng, Qilin Wei and William W. Yu
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引用次数: 0

摘要

具有宽带隙的半导体材料在串联太阳能电池领域大有可为。基于理论预测,Ba-Pb-S 三元合金具有稳健的稳定性、多样的物理化学特性和广泛的应用潜力,因此受到越来越多的关注,但有关 Ba-Pb-S 合金的实验合成尚未见报道。在本文中,密度泛函理论计算表明 Ba0.5Pb0.5S 合金具有理想的光电特性,包括直接带隙(1.75 eV)、高光吸收系数和高缺陷容限。实验中,我们开发了一种二丁基二硫代氨基甲酸盐(DBuDTC)溶液工艺,利用离散分子前驱体策略合成 Ba0.5Pb0.5S 多晶粉末和薄膜。此外,原子分辨率扫描透射电子显微镜为了解 Ba0.5Pb0.5S 合金结构提供了宝贵的信息。此外,Ba-Pb-S 三元合金的带隙可以调整,而且在高湿度条件下具有出色的存储稳定性。这些有利的光电特性使 Ba-Pb-S 合金材料成为太阳能转换和光电材料的理想候选材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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

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

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

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.

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来源期刊
Inorganic Chemistry Frontiers
Inorganic Chemistry Frontiers CHEMISTRY, INORGANIC & NUCLEAR-
CiteScore
10.40
自引率
7.10%
发文量
587
审稿时长
1.2 months
期刊介绍: The international, high quality journal for interdisciplinary research between inorganic chemistry and related subjects
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