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Effects of oxygen impurity concentration on the interfacial properties of Ta3N5/Ta5N6 composite photoelectrode: A DFT calculation
Applied Catalysis B: Environment and Energy ( IF 20.2 ) Pub Date : 2020-06-29 , DOI: 10.1016/j.apcatb.2020.119296
Jiajia Wang , Yaqing Jiang , Aibin Ma , Jinghua Jiang , Jianqing Chen , Baosong Li , Jianyong Feng , Zhaosheng Li , Zhigang Zou

The metallic Ta5N6, which is generated during the preparation of semiconductor Ta3N5, interacts with Ta3N5 and forms the Ta3N5/Ta5N6 composite photoelectrode. The oxygen impurity is a natural defect in Ta3N5 and its concentration is probably correlated with the photoelectrochemical performance of Ta3N5/Ta5N6 composite photoelectrode. In this study, density functional theory calculations were performed to investigate effects of oxygen impurity concentration on the properties of Ta3N5/Ta5N6 interface. The results showed that the covalent bonding character became more obvious at the Ta3N5/Ta5N6 interface with the increase of oxygen concentration, leading to the strong connection between Ta3N5 and Ta5N6. The contact between Ta5N6 and oxygen doped Ta3N5 formed the Schottky junction. The built-in potential at the Ta3N5/Ta5N6 interface gradually increased with the oxygen concentration, suggesting that doping with high oxygen impurity concentration was harmful to electron transfer from Ta3N5 to Ta5N6.



中文翻译:

氧杂质浓度对Ta 3 N 5 / Ta 5 N 6复合光电极界面性能的影响:DFT计算

在制备半导体Ta 3 N 5时产生的金属Ta 5 N 6与Ta 3 N 5相互作用并形成Ta 3 N 5 / Ta 5 N 6复合光电极。氧杂质是Ta 3 N 5中的自然缺陷,其浓度可能与Ta 3 N 5 / Ta 5 N 6的光电化学性能有关。复合光电极。在这项研究中,进行密度泛函理论计算以研究氧杂质浓度对Ta 3 N 5 / Ta 5 N 6界面性质的影响。结果表明,随着氧浓度的增加,Ta 3 N 5 / Ta 5 N 6界面处的共价键结合特性更加明显,导致Ta 3 N 5与Ta 5 N 6之间的牢固连接。Ta 5 N 6与掺杂氧的Ta 3 N之间的接触5形成了肖特基结。随着氧浓度的增加,Ta 3 N 5 / Ta 5 N 6界面处的内在电势逐渐升高,这表明高氧杂质浓度的掺杂对电子从Ta 3 N 5到Ta 5 N 6的迁移是有害的。

更新日期:2020-07-09
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