碘化甲脒锡钙钛矿太阳电池光电性能仿真研究

doi:10.16553/j.cnki.issn1000-985x.2025.0137

摘要/Abstract

摘要： 碘化甲脒锡（FASnI₃）因环境友好、高吸收系数和合适的带隙等优点，成为替代铅基钙钛矿材料的热门候选材料。本文采用SCAPS仿真软件对p-i-n结构为阳极/空穴传输层/FASnI₃/电子传输层/阴极的平面型FASnI₃钙钛矿太阳电池进行仿真研究。基于实验结果构建初始仿真模型，并探讨载流子传输层材料、钙钛矿层参数、界面缺陷态密度和工作温度对FASnI₃钙钛矿太阳电池光电性能的影响。仿真结果表明，采用30 nm厚的CuI作为空穴传输层，将器件能量转换效率从9.56%提升至10.64%。以此为基础分析钙钛矿层厚度、缺陷态密度和电子亲和能，电子传输层厚度，界面缺陷态面密度和工作温度对器件光电性能的影响。优化后FASnI₃钙钛矿太阳电池有望实现26.63%的能量转换效率，相应的开路电压为1.127 V，短路电流密度为28.08 mA·cm^-2，填充因子为84.13%。仿真结果对实验提升FASnI₃钙钛矿太阳电池的光电性能参数提供了理论参考。

关键词: 钙钛矿太阳电池; 碘化甲脒锡; p-i-n结构; 缺陷态密度; 器件模拟

Abstract: Formamidinium tin iodide （FASnI₃） has emerged as a promising alternative to lead-based perovskite materials， owing to its environmental advantages， high absorption coefficient， and appropriate bandgap. A planar FASnI₃ perovskite solar cell with the p-i-n structure anode/hole transport layer （HTL）/FASnI₃/electron transport layer （ETL）/cathode was simulated and analyzed using SCAPS simulation software. Based on experimental data， an initial simulation model was developed to investigate the effects of carrier transport layer materials， perovskite layer parameters， interface defect density of states， and operating temperature on the photoelectric performance of FASnI₃ perovskite solar cells. The simulation results indicate that employing a 30 nm thick CuI HTL increases the device’s power conversion efficiency （PCE） from 9.56% to 10.64%. Further analyses examined the influence of perovskite layer thickness， defect state density and electron affinity， ETL thickness， interface defect state surface density， and operating temperature on device performance. After optimization， the FASnI₃ perovskite solar cell is projected to achieve an PCE of 26.63%， with an open-circuit voltage （V_oc） of 1.127 V， a short-circuit current density （J_sc） of 28.08 mA·cm^-2， and a fill factor （FF） of 84.13%. These simulation results provide a theoretical foundation for experimentally enhancing the photoelectric performance of FASnI₃ perovskite solar cells.

Key words: perovskite solar cell; FASnI₃; p-i-n structure; defect state density; device simulation

中图分类号:

O475

江静雯, 罗苑幸, 王美珍, 黄柯雯, 罗国平, 朱伟玲. 碘化甲脒锡钙钛矿太阳电池光电性能仿真研究[J]. 人工晶体学报, 2025, 54(12): 2200-2208.

JIANG Jingwen, LUO Yuanxing, WANG Meizhen, HUANG Kewen, LUO Guoping, ZHU Weiling. Simulation Study on the Photoelectric Performance of Formamidinium Tin Iodide Perovskite Solar Cells[J]. Journal of Synthetic Crystals, 2025, 54(12): 2200-2208.

图/表 12

图1 FASnI3钙钛矿太阳电池器件结构示意图

Fig.1 Schematic diagram of device structure for FASnI3 perovskite solar cells

表1 FASnI3钙钛矿太阳电池仿真研究基本参数

Table 1 Parameters for the simulation study of FASnI3 perovskite solar cell

Parameter	PEDOT∶PSS	FASnI₃	PCBM	CuI	CuSCN	NiO	Cu₂O
Thickness， d/nm	50	350	50	50	50	50	50
Bandgap， E_g/eV	2.88	1.41	2.00	3.10	3.60	3.60	2.10
Electron affinity， χ/eV	2.05	3.58	3.90	2.10	1.70	1.80	3.20
Dielectric constant， ε_r	3.0	8.2	3.9	6.5	10.0	11.7	7.1
Effective conduction band density， N_C/cm^-3	2.2×10¹⁸	1×10¹⁸	2.5×10²¹	2.2×10¹⁸	2.2×10¹⁹	2.5×10²⁰	2×10¹⁷
Effective valence band density， N_V/cm^-3	1.8×10¹⁸	1×10¹⁸	2.5×10²¹	1.8×10¹⁸	1.8×10¹⁹	2.5×10²⁰	1×10¹⁹
Electron mobility， μ_n/（cm²·V^-1·s^-1）	2×10^-4	22	0.2	1×10²	1×10²	2.8	2×10²
Hole mobility， μ_p/（cm²·V^-1·s^-1）	2×10^-4	22	0.2	4.39×10¹	2.5×10¹	2.8	8×10¹
Donor doping concentration， N_D/cm^-3	—	—	2.93×10¹⁷	—	—	—	—
Acceptor doping concentration， N_A/cm^-3	2×10¹⁹	1×10¹⁷	0	1×10¹⁸	1×10¹⁸	3×10¹⁸	1×10¹⁸
Defect concentration， N_t/cm^-3	1×10¹⁵	2×10¹⁵	2×10¹⁵	1×10¹⁵	1×10¹⁵	1×10¹⁴	1×10¹⁷
Capture cross section for elctron， σ_n/cm^-2	1×10^-15	1×10^-15	1×10^-15	1×10^-15	1×10^-15	1×10^-15	1×10^-15
Capture cross section for hole， σ_p/cm^-2	1×10^-15	1×10^-15	1×10^-15	1×10^-15	1×10^-15	1×10^-15	1×10^-15

表2 FASnI3钙钛矿太阳电池模拟研究缺陷参数

Table 2 Defect parameter for the simulation study on FASnI3 perovskite solar cell

Parameter	HTL/FASnI₃	FASnI₃/ETL	FASnI₃
Defect style	Neutral	Neutral	Neutral
Energetic distribution	Single	Single	Gaussian
Energy level with respect to E_V/eV	0.6	0.6	0.6
Characteristic energy/eV	0.1	0.1	0.1
Total density/cm^-3	2.5×10¹⁴	2.5×10¹⁴	2.0×10¹⁵

图2 不同HTL材料的FASnI3钙钛矿太阳电池J-V（a）和EQE（b）特性曲线

Fig.2 J-V （a） and EQE （b） curves for the FASnI3 perovskite solar cells with various HTL materials

表3 不同HTL的FASnI3钙钛矿太阳电池光电性能

Table 3 Photoelectric properties of FASnI3 perovskite solar cells with various HTL

HTL	V_oc/V	J_sc/（mA·cm^-2）	FF/%	PCE/%
CuI	0.570	26.00	71.76	10.62
CuSCN	0.569	26.08	60.83	9.03
NiO	0.568	26.08	56.30	8.34
PEDOT∶PSS	0.564	23.19	73.07	9.56
Cu₂O	0.538	24.81	61.73	8.24

图3 HTL厚度与器件光电性能的关系曲线

Fig.3 Relationship between the thickness of HTL and the device optoelectronic properties

图4 钙钛矿层厚度和缺陷态密度对器件光电性能的影响

Fig.4 Effect of thickness and defect state density of perovskite layer on the device optoelectronic properties

图5 钙钛矿层电子亲和能与器件光电性能的关系曲线

Fig.5 Relationship between the electron affinity of perovskite layer and the device optoelectronic properties

图6 电子传输层厚度与器件光电性能的关系曲线

Fig.6 Relationship between the thickness of ETL and the device optoelectronic properties

图7 界面缺陷态密度与器件光电性能的关系曲线

Fig.7 Relationship between the interfacial defect state density and the device optoelectronic properties

图8 不同界面缺陷态密度的C-V关系曲线

Fig.8 C-V relationship with various interfacial defect state densities

图9 不同工作温度下FASnI3钙钛矿太阳电池的J-V特性曲线

Fig.9 J-V curves for the FASnI3 perovskite solar cells with various operation temperatures

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