Density functional theory study on the electronic and photocatalytic properties of different phases for Ba2BiTaO6

Dan Hong, Wei Zeng, Bin Tang, Mi Zhong, Qi Jun Liu

科研成果: 期刊稿件文章同行评审

10 引用 (Scopus)

摘要

To study the capacity of materials to degrade organic pollutants, the corresponding key factors for three phases of Ba2BiTaO6 were performed by first-principles calculations. To ensure the accurate description for electronic properties, GGA and HSE06 were employed to do corresponding calculations and the results verify the higher precision of HSE06. Thereby, following properties are all performed by HSE06. It can be noticed that these three phases are mainly utilizing UV light and show the high efficiency in UV region due to the wide band gaps. Monoclinic phase is favorable for forming the photo-generated electron-hole pairs, which can be attributed to the smallest band gap. Compared with TiO2 and high efficient perovskite photocatalysts, the lower effective masses of electron for these phases suggest the stronger capacity to transfer charge to surface, indicating the higher photocatalytic activity. Therein, monoclinic phase owns the greatest and weakest capacity for carrier transfer and segregation, respectively. Redox potentials show the high efficiency in photocatalytic generation and degrading organic pollutants for these phases and the defect of insufficient utilization of light can be solved by adopting some methods to further promote their photocatalytic applications.

源语言英语
文章编号121790
期刊Journal of Solid State Chemistry
293
DOI
出版状态已出版 - 1月 2021

指纹

探究 'Density functional theory study on the electronic and photocatalytic properties of different phases for Ba2BiTaO6' 的科研主题。它们共同构成独一无二的指纹。

引用此