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DOI	10.1039/d3dt04276f
	Ultra-high photoelectric conversion efficiency and obvious carrier separation in photovoltaic ZnIn2X4 (X = S, Se, and Te) van der Waals heterostructures
	Liang, Zheng; Liu, Yao-Zhong; Gong, Ze-Ting; Li, Jun-Yao; Yao, Yong-Sheng; Tang, Zhen-Kun; Wei, Xiao-Lin
发表日期	2024
ISSN	1477-9226
EISSN	1477-9234
起始页码	53
结束页码	10
卷号	53 期号:10
英文摘要	The need for low-carbon solar electricity production has become increasingly urgent for energy security and climate change mitigation. However, the bandgap and carrier separation critical requirements of high-efficiency solar cells are difficult to satisfy simultaneously in a single material. In this work, several van der Waals ZnIn2X4 (X = S, Se, and Te) heterostructures were designed based on density functional theory. Our results suggest that both ZnIn2S4/ZnIn2Se4 and ZnIn2Se4/ZnIn2Te4 heterostructures are direct bandgap semiconductors at the Gamma point. Besides, obvious carrier spatial separations were observed in the ZnIn2S4/ZnIn2Se4 and ZnIn2Se4/ZnIn2Te4 heterostructures. Interestingly, the ZnIn2S4/ZnIn2Se4 heterostructure has a suitable bandgap of 1.43 eV with good optical absorption in the visible light range. The calculated maximum theoretical photoelectric conversion efficiency of ZnIn2S4/ZnIn2Se4 heterostructure was 32.1%, and it can be further enhanced to 32.9% under 2% tensile strain. Compared to single-layer ZnIn2X4 materials, the electron effective mass of the ZnIn2S4/ZnIn2Se4 heterostructure is relatively low, which results in high electron mobility in the heterostructure. The suitable bandgap, obvious carrier separation, high electron mobility, and excellent theoretical photoelectric conversion efficiency of the ZnIn2S4/ZnIn2Se4 heterostructure make it a promising candidate for novel 2D-based photoelectronic devices and solar cells.
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Inorganic & Nuclear
WOS记录号	WOS:001163458300001
来源期刊	DALTON TRANSACTIONS
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/295803
作者单位	Hengyang Normal University; Hengyang Normal University
推荐引用方式 GB/T 7714	Liang, Zheng,Liu, Yao-Zhong,Gong, Ze-Ting,et al. Ultra-high photoelectric conversion efficiency and obvious carrier separation in photovoltaic ZnIn2X4 (X = S, Se, and Te) van der Waals heterostructures[J],2024,53(10).
APA	Liang, Zheng.,Liu, Yao-Zhong.,Gong, Ze-Ting.,Li, Jun-Yao.,Yao, Yong-Sheng.,...&Wei, Xiao-Lin.(2024).Ultra-high photoelectric conversion efficiency and obvious carrier separation in photovoltaic ZnIn2X4 (X = S, Se, and Te) van der Waals heterostructures.DALTON TRANSACTIONS,53(10).
MLA	Liang, Zheng,et al."Ultra-high photoelectric conversion efficiency and obvious carrier separation in photovoltaic ZnIn2X4 (X = S, Se, and Te) van der Waals heterostructures".DALTON TRANSACTIONS 53.10(2024).