La掺杂氧空位的α-Bi2O3电子结构和光学性质的第一性原理研究

人工晶体学报 ›› 2023, Vol. 52 ›› Issue (1): 98-104.

La掺杂氧空位的α-Bi₂O₃电子结构和光学性质的第一性原理研究

熊智慧¹, 孔博², 李志西³, 曾体贤³, 帅春⁴

1.成都师范学院物理与工程技术学院,成都 611130;
2.西华师范大学物理与空间科学学院,南充 637002;
3.成都信息工程大学光电工程学院,成都 610225;
4.四川大学水利水电学院,成都 610065

收稿日期:2022-10-24 出版日期:2023-01-15 发布日期:2023-02-15
通信作者: 曾体贤,博士,教授。E-mail:zengtxnc@163.com
作者简介:熊智慧(1986—),男,四川省人,高级实验师。E-mail:cdsfxyxzh@163.com
基金资助:
成都师范学院2021年校级教学改革研究项目(2021JG11);成都师范学院2022年校级教学改革研究项目(2022JG20);成都信息工程大学科研基金(KYTZ202182);成都师范学院2021年校级科研项目(CS21ZC04);2021—2023 年四川省高等教育人才培养质量和教学改革项目(JG2021-1386);2021年度四川省哲学社会科学重点研究基地科研项目(CJF21012)

First-Principles Study on Electronic Structure and Optical Properties of La-Doped α-Bi₂O₃ with Oxygen Vacancies

XIONG Zhihui¹, KONG Bo², LI Zhixi³, ZENG Tixian³, SHUAI Chun⁴

1. College of Physics and Engineering, Chengdu Normal University, Chengdu 611130, China;
2. College of Physics and Space Science, China West Normal University, Nanchong 637002, China;
3. College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China;
4. College of Water Resource & Hydropower, Sichuan University, Chengdu 610065, China

Received:2022-10-24 Online:2023-01-15 Published:2023-02-15

摘要/Abstract

摘要： 基于第一性原理的方法研究了本征α-Bi₂O₃、La掺杂、氧空位掺杂和共掺杂体系的电子结构与光学性质,以期获得性能比较优异的α-Bi₂O₃光催化材料。研究结果表明:掺杂后,体系结构变形较小,其中氧空位(V_O)掺杂和La-V_O共掺杂体系的禁带宽度价带和导带同时下移且在禁带中引入杂质能级,说明掺杂可以减小电子从价带激发到导带所需能量,有利于电子的跃迁。特别是相对于氧空位单掺杂,La-V_O共掺杂使杂质能级向导带底靠近,这个倾向可能使该复合缺陷成为光生电子捕获中心的概率大于成为光生电子-空穴对复合中心的概率;同时,La-V_O共掺杂导致导带底附近的能带弯曲的曲率增大即色散关系增强,从而降低了电子的有效质量,加速电子的运动,因此,La-V_O共掺杂能大幅改善光生电子-空穴对的有效分离。另一方面La-V_O共掺杂在显著扩展可见光吸收范围的同时,还极大地增强了可见光吸收强度。因此,La-V_O共掺杂有效改善了α-Bi₂O₃的光催化活性。本研究为利用稀土离子掺杂改善其他光催化材料的性能提供了一个新的思路。

关键词: α-Bi₂O₃, 光催化材料, La-V_O共掺杂, 氧空位, 电子结构, 光学性质, 第一性原理

Abstract: Electronic structures and optical properties of intrinsic α-Bi₂O₃, La-doped, oxygen vacancy doped, and co-doped systems were studied by first-principles method based on density functional theory, in order to obtain α-Bi₂O₃ photocatalytic materials with excellent performance. The results show that the structure of the doped system is less distorted, and the oxygen vacancy (V_O) doped and La-V_O co-doped systems have band gaps of both valence band and conduction band shifted down and impurity energy levels introduced in band gaps, indicating that doping can reduce the energy required for electron excitation from valence band to conduction band, which is beneficial to the electron leap. In particular, the La-V_O co-doping makes the impurity energy level close to conduction band bottom compared to the oxygen vacancy single doping, and this tendency may make the recombination defect more likely to be the capturing center of photogenerated electrons than the recombination center of photogenerated electron-hole pairs. At the same time, La-V_O co-doping leads to the increase of the curvature of band bending near the conduction band bottom, that is, the enhancement of the dispersion relationship, which reduces the effective mass of electrons and accelerates the movement of electrons. Therefore, La-V_O co-doping can greatly improve the effective separation of photogenerated electron-hole pairs. On the other hand, La-V_O co-doping, while significantly extending the visible light absorption range, also greatly enhances the visible light absorption intensity. Therefore, La-V_O co-doping can effectively improve the photocatalytic activity of α-Bi₂O₃. This study provides a new idea for improving the performance of other photocatalytic materials by using rare earth ion doping.

Key words: α-Bi₂O₃, photocatalytic material, La-V_O co-doping, oxygen vacancy, electronic structure, optical property, first-principle

中图分类号:

O469

熊智慧, 孔博, 李志西, 曾体贤, 帅春. La掺杂氧空位的α-Bi₂O₃电子结构和光学性质的第一性原理研究[J]. 人工晶体学报, 2023, 52(1): 98-104.

XIONG Zhihui, KONG Bo, LI Zhixi, ZENG Tixian, SHUAI Chun. First-Principles Study on Electronic Structure and Optical Properties of La-Doped α-Bi₂O₃ with Oxygen Vacancies[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(1): 98-104.

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La掺杂氧空位的α-Bi₂O₃电子结构和光学性质的第一性原理研究

First-Principles Study on Electronic Structure and Optical Properties of La-Doped α-Bi₂O₃ with Oxygen Vacancies

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