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Identifying Performance-Limiting Deep Traps in Ta3N5 for Solar Water Splitting
ACS Catalysis ( IF 11.3 ) Pub Date : 2020-08-17 , DOI: 10.1021/acscatal.0c02648 Jie Fu 1 , Faze Wang 1, 2 , Yequan Xiao 1 , Yisen Yao 1 , Chao Feng 1 , Le Chang 1 , Chang-Ming Jiang 2 , Viktoria F. Kunzelmann 2 , Zhiming M. Wang 1 , Alexander O. Govorov 1, 3 , Ian D. Sharp 2 , Yanbo Li 1, 4
ACS Catalysis ( IF 11.3 ) Pub Date : 2020-08-17 , DOI: 10.1021/acscatal.0c02648 Jie Fu 1 , Faze Wang 1, 2 , Yequan Xiao 1 , Yisen Yao 1 , Chao Feng 1 , Le Chang 1 , Chang-Ming Jiang 2 , Viktoria F. Kunzelmann 2 , Zhiming M. Wang 1 , Alexander O. Govorov 1, 3 , Ian D. Sharp 2 , Yanbo Li 1, 4
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Ta3N5 is a promising semiconductor for solar-driven photocatalytic or photoelectrochemical (PEC) water splitting. However, the lack of an in-depth understanding of its intrinsic defect properties limits further improvement of its performance. In this study, comprehensive spectroscopic characterizations are combined with theoretical calculations to investigate the defect properties of Ta3N5. The obtained electronic structure of Ta3N5 reveals that oxygen impurities are shallow donors, while nitrogen vacancies and reduced Ta centers (Ta3+) are deep traps. The Ta3+ defects are identified to be most detrimental to the water splitting performance because their energetic position lies below the water reduction potential. Based on these findings, a simple H2O2 pretreatment method is employed to improve the PEC performance of the Ta3N5 photoanode by reducing the concentration of Ta3+ defects, resulting in a high solar-to-hydrogen conversion efficiency of 2.25%. The fundamental knowledge about the defect properties of Ta3N5 could serve as a guideline for developing more efficient photoanodes and photocatalysts.
中文翻译：
识别Ta 3 N 5中限制性能的深阱，用于太阳能水分解
Ta 3 N 5是用于太阳能驱动的光催化或光电化学（PEC）水分解的有前途的半导体。但是，缺乏对其固有缺陷特性的深入了解限制了其性能的进一步提高。在这项研究中，综合的光谱表征与理论计算相结合，以研究Ta 3 N 5的缺陷性质。Ta 3 N 5的电子结构表明，氧杂质是浅的供体，而氮空位和还原的Ta中心（Ta 3+）是深陷阱。Ta 3+缺陷被确定为最不利于水的分解性能，因为它们的能量位置低于减水潜力。基于这些发现，采用了一种简单的H 2 O 2预处理方法，通过降低Ta 3+缺陷的浓度来改善Ta 3 N 5光电阳极的PEC性能，从而实现了2.25的高太阳能转化效率。 ％。有关Ta 3 N 5缺陷性质的基础知识可以作为开发更有效的光阳极和光催化剂的指南。
更新日期：2020-09-20
中文翻译：
识别Ta 3 N 5中限制性能的深阱，用于太阳能水分解
Ta 3 N 5是用于太阳能驱动的光催化或光电化学（PEC）水分解的有前途的半导体。但是，缺乏对其固有缺陷特性的深入了解限制了其性能的进一步提高。在这项研究中，综合的光谱表征与理论计算相结合，以研究Ta 3 N 5的缺陷性质。Ta 3 N 5的电子结构表明，氧杂质是浅的供体，而氮空位和还原的Ta中心（Ta 3+）是深陷阱。Ta 3+缺陷被确定为最不利于水的分解性能，因为它们的能量位置低于减水潜力。基于这些发现，采用了一种简单的H 2 O 2预处理方法，通过降低Ta 3+缺陷的浓度来改善Ta 3 N 5光电阳极的PEC性能，从而实现了2.25的高太阳能转化效率。 ％。有关Ta 3 N 5缺陷性质的基础知识可以作为开发更有效的光阳极和光催化剂的指南。
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