2024 03 v.39;No.167 193-209
第一性原理研究太阳能电池和光催化水解析氢二维异质结性能
基金项目(Foundation):
国家自然科学基金资助项目(12374232)
邮箱(Email):
DOI:
中文作者单位:
鲁东大学物理与光电工程学院;
摘要(Abstract):
基于第一性原理计算研究异质结太阳能电池和光催化水解析氢的载流子转移机理、效率和非绝热动力学等方面都取得了较多成果。虽然还存在准确性方面的局限，但基本建立起了结构和性能的关系，能够对异质结的太阳能转氢率和太阳能电池的能量转换率进行理论预测，为实验制备提供候选物和设计思路。本文主要关注基于第一性原理计算研究异质结方法及其应用的进展，总结不同类型的异质结的能带排列及电荷转移机制方面的特点及理论评估其性能的方法，并讨论基于原子结构设计调控异质结性能的方式，展望了第一性原理计算在发展光催化及太阳能电池材料中的应用前景，为通过计算研究基于异质结的光催化剂和太阳能电池材料的微观结构提供方法和思路。
关键词(KeyWords):
异质结;;太阳能电池;;光催化;;水解析氢;;非绝热动力学
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参考文献
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[43] He J,Zhang L,He D,et al.Ultrafast transient absorption measurements of photocarrier dynamics in monolayer and bulk ReSe2[J].Optics Express,2018,26:21501-21509.
[44] Shi A,Sun D,Zhang X,et al.Direct Z-scheme photocatalytic system:Insights into the formative factors of photogenerated carriers transfer channel from ultrafast dynamics[J].ACS Catalysis,2022,12:9570-9578.
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[46] Jaeger H M,Fischer S,Prezhdo O V.Decoherence-induced surface hopping[J].Journal of Chemical Physics,2012,137:22A545.
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[50] Yin Q K,Yang C L,Wang M S,et al.Two-dimensional heterostructures of AuSe/SnS for the photocatalytic hydrogen evolution reaction with a Z-scheme[J].Journal of Materials Chemistry C,2021,9(36):12231-12238.
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基本信息:
DOI：
中图分类号:O469;TM914.4
引用信息:
[1]万雪晴,杨传路.第一性原理研究太阳能电池和光催化水解析氢二维异质结性能[J].山东师范大学学报(自然科学版),2024,39(03):193-209.
基金信息:
国家自然科学基金资助项目(12374232)
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