N掺杂CaTi_(2)O_(5)电子结构、光学性质的第一性原理计算及其可见光催化性能  

First-Principles Calculations of the Electronic Structure and Optical Properties of N-Doped CaTi_(2)O_(5) and Its Visible Light Photocatalytic Properties

作　　者：刘煜新 董伟霞 赵高凌[2] 包启富 李萍 LIU Yuxin;DONG Weixia;ZHAO Gaoling;BAO Qifu;LI Ping(School of Meterials Science and Engineering,Jingdezhen Ceramic University,Jingdezhen 333403,China;State Key Laboratory of Silicon and advanced semiconductor Materials,Zhejiang University,Hangzhou 310000,China)

机构地区：[1]景德镇陶瓷大学材料科学与工程学院,景德镇333403 [2]浙江大学硅材料国家重点实验室,杭州310000

出　　处：《中国陶瓷》2025年第4期24-30,共7页China Ceramics

基　　金：江西省重大自然科学基金项目(20232ACB204017);景德镇市科技厅项目(20212GYZD009-18,20224GY008-16)。

摘　　要：亚稳相CaTi_(2)O_(5)作为新型光催化剂成为研究热点之一,研究其理论结构与光学性质为设计和研制新型高效光催化剂有较大的参考价值。本论文对N掺杂前后CaTi_(2)O_(5)进行了第一性原理计算,研究了其结构的稳定性、电子结构和光学性质。在此理论基础上,通过实验对其理论进行了验证,并阐述了N掺杂CaTi_(2)O_(5)的可见光催化增强机制。结果分析表明:与纯CaTi_(2)O_(5)相比,N掺杂进去后CaTi_(2)O_(5)形成能数值为负值,表明了N掺杂后CaTi_(2)O_(5)的状态处于稳定;N掺杂后CaTi_(2)O_(5)禁带宽度减小,其减小的数值为0.734 eV,表明了电子在从价带到导带跃迁过程中所需的总能量降低,N掺入后有效地扩大了CaTi_(2)O_(5)对可见光波段的响应范围。通过实验证实N掺入CaTi_(2)O_(5)后不仅拓宽了可见光波段的响应范围,而且表现出了优异的光催化活性。The mestable phase CaTi_(2)O_(5) has become one of the research hotspots as a new type of photocatalyst,and studying its theoretical structure and optical properties provides great value for the design and development of new efficient photocatalysts.The stability,electronic structure and optical properties of CaTi_(2)O_(5) before and after N-doping are obtained by first principle calculation.Based on this theoretical foundation,the theory was verified by experimental results and the visible light photocatalytic enhancement mechanism of N-doped CaTi_(2)O_(5) was elaborated.The results show that compared with pure CaTi_(2)O_(5),the formation energy value of N-CaTi_(2)O_(5) is negative,suggesting a stable state of CaTi_(2)O_(5) upon N-doping.After N-doping,the band gap of CaTi_(2)O_(5) decreases by 0.734 eV,which indicates that the total energy required for electrons jumping from the valence band to the conduction band reduces and effectively expands the visible response range.The experimental results confirmed that N-CaTi_(2)O_(5) not only broadens the response range to visible light but also exhibits excellent photocatalytic activity.

关 键 词：CaTi_(2)O_(5) N掺杂 电子结构 光学性质 可见光光催化 

分 类 号：TQ174.75[化学工程—陶瓷工业]