李诗文; 周豹; 赵啟融; 杨小波; 谢再新; 段卓琦; 赵恩铭; 胡永茂

doi:10.7498/aps.74.20250335

摘要

数值模拟方法为钙钛矿太阳能电池的器件优化提供了高效的研究手段. 本研究利用SCAPS-1D软件, 采用数值模拟方法, 基于FTO/SnO₂/钙钛矿层/Cu₂O/Au型太阳能电池, 采用7种不同无铅和含铅的材料作为钙钛矿层, 进行器件模拟研究并优化钙钛矿层厚度、界面缺陷态密度、载流子密度对太阳能电池性能的影响. 经过对比分析得出, 在7种钙钛矿太阳能电池器件中, Cs₂PtI₆钙钛矿太阳能电池的功率转换效率最高, 达到27.95%. 这为设计高效、稳定的太阳能电池提供了参考.

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Abstract

Perovskite solar cells have become a research hotspot in the photovoltaic field due to their excellent photoelectric performance and low-cost preparation processes. However, the environmental toxicity of traditional lead-containing perovskite materials and the optimization of device performance encounter key problems that limit their commercial applications. Numerical simulation methods provide an efficient and cost-effective approach for optimizing perovskite solar cell devices, allowing for rapid material screening and structural parameter optimization, thereby reducing experimental trial-and-error costs. Based on SCAPS-1D, this work systematically investigates the performance of solar cells with the structure FTO/SnO₂/perovskite layer/Cu₂O/Au by using numerical simulation. Seven different lead-free and lead-containing perovskite materials are selected as the light-absorbing layer. By the comparative analysis of their photoelectric characteristics, this work explores the influences of perovskite layer thickness, electron transport layer thickness, hole transport layer thickness, interface defect state density, and carrier concentration on device performance. Furthermore, temperature testing and J-V and QE curve analyses are conducted on the optimized perovskite solar cells. The results indicate that excessive thickness of the perovskite layer increases carrier recombination rate, thereby reducing cell efficiency. The optimized Cs₂PtI₆-based perovskite solar cell exhibits the best performance, with a power conversion efficiency of 27.95%, which is much higher than those of other lead-free and some lead-containing perovskite devices. Under extreme temperature conditions of 600 K, the PCE of Cs₂PtI₆ remains around 50% of its value at room temperature (300 K). This study reveals the influences of different perovskite materials and device parameters on photovoltaic performance through systematic numerical simulation analysis, providing a theoretical basis for designing efficient and stable perovskite solar cells.

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通信作者: 周豹, bzhou3@163.com

基金项目: 国家自然科学基金(批准号: 12364025, 62065001)和云南省中青年学术和技术带头人后备人才项目(批准号: 202205AC160001)资助的课题.

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Corresponding author: ZHOU Bao, bzhou3@163.com

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 12364025, 62065001) and the Yunnan Provincial Reserve Talents Project for Young and Middle-Aged Academic and Technical Leaders, China (Grant No. 202205AC160001).

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施引文献

下载: 全尺寸图片幻灯片

Parameter	SnO₂	Cu₂O	Cs₂BiAgI₆	CsPbI₃	Cs₂PtI₆	CsGeI₃	PeDA₂MA₅Pb₆I₁₉	MASnI₃	FAMAPbI₃
Layer thickness/nm	100	100	100	100	100	100	100	100	100
Bandgap/eV	3.3	2.17	1.6	1.694	1.37	1.6	1.6	1.35	1.53
Electron affinity/eV	4	3.2	3.9	3.95	4.3	3.52	3.98	4.17	4
Relative permittivity	9	6.6	6.5	6	4.8	18	25	6.5	9
Effective conduction band density/(10¹⁷ cm^–3)	2.2	2500	100	1100	0.003	10	7.5	10	100
Effective valence band density /(10¹⁷ cm^–3)	2.2	2500	100	800	1	100	18	100	50
Electron mobility/(cm²·V^–1·s^–1)	20	80	2	25	62.6	20	1.4	1.6	5
Hole mobility/(cm²·V^–1·s^–1)	10	80	2	25	62.6	20	0.3	1.6	3
Donor concentration/(10¹⁷ cm^–3)	10	0	0	0.01	0.00001	1	0	0	0.2
Acceptor concentration/(10¹⁷ cm^–3)	0	30	10	0	0.01	1	0	10	0.2
Density of defect state/(10¹⁴ cm^–3)	1	10	1	1	1000	1	2.5	1	0.1
Refs.	[1]	[15]	[21]	[13]	[22]	[23]	[24]	[25]	[26]

下载: 导出CSV

钙钛矿层材料	优化前		优化后
钙钛矿层材料	FF/%	PCE/%	FF/%	PCE/%
Cs₂BiAgI₆	80.72	11.54	86.73	23.90
CsPbI₃	87.73	10.24	83.58	17.91
Cs₂PtI₆	78.00	16.92	80.53	27.95
CsGeI₃	65.37	13.66	86.90	25.73
PeDA₂MA₅Pb₆I₁₉	21.99	13.58	72.00	23.52
MASnI₃	59.22	20.66	74.99	26.90
FAMAPbI₃	79.00	14.80	80.89	27.82

下载: 导出CSV

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Numerical simulation and comparative theoretical analysis of performance optimization for perovskite solar cells based on SCAPS-1D

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通信作者: 周豹, bzhou3@163.com

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Corresponding author: ZHOU Bao, bzhou3@163.com

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Numerical simulation and comparative theoretical analysis of performance optimization for perovskite solar cells based on SCAPS-1D

摘要

Abstract

作者及机构信息

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通信作者: 周豹, bzhou3@163.com

Authors and contacts

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Corresponding author: ZHOU Bao, bzhou3@163.com

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