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.

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。