Thin-films preparation of Cs3Bi2I9 and numerical simulation of solar cells
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摘要: 近年来,人们致力于探索新型无铅无机钙钛矿材料,旨在追赶铅基钙钛矿太阳能电池的性能。在本工作中,首次使用分层交替蒸镀BiI3和CsI薄膜的方式成功制备了质量较好的无铅无机Cs3Bi2I9薄膜,并通过真空蒸镀将KI掺杂到Cs3Bi2I9薄膜中,获得的薄膜带隙减小、激子寿命增加。将上述两种薄膜作为活性层,制备了结构为ITO/CuPc/活性层/C60/Al的太阳能电池。为了提高这类太阳能电池的性能,使用SCAPS-1D太阳能电池模拟软件对上述结构的器件进行数值模拟,以获得最佳器件的参数。模拟器件各功能层的厚度经过优化且增加活性层供体掺杂浓度后,最大功率转换效率只有8.62%。然后,选取其他合适的空穴传输材料以及电子传输材料以优化器件结构,模拟出的最佳器件表现出25.66%的功率转换效率。这项工作为后续实验制备Cs3Bi2I9薄膜太阳能电池提供了理论指导。Abstract: In recent years, there has been a concerted effort to explore novel lead-free inorganic perovskite materials with the aim of matching the performance of lead-based perovskite solar cells. In this work, relatively high quality lead-free inorganic Cs3Bi2I9 films were successfully prepared for the first time using a layered alternating evaporation technique for BiI3 and CsI films. By doping KI into the Cs3Bi2I9 films through vacuum evaporation, it results in a reduced bandgap and an increased exciton lifetime. The above two thin-films were used as active layers to fabricate solar cells with the structure of ITO/CuPc/active layer/C60/Al. In order to improve the performance of this type of solar cell, numerical simulations of devices based on Cs3Bi2I9 thin-films were conducted using the SCAPS-1D solar cell simulation software to obtain the optimal device parameters. After optimizing the thickness of each functional layer of the simulated device and increasing the doping concentration of the donor in the active layer, only a modest maximum power conversion efficiency of 8.62% was achieved. Subsequently, other suitable hole and electron transport materials were chosen to optimize the device structure. The best simulated device exhibited a power conversion efficiency of 25.66%. This work provides theoretical guidance for the subsequent experimental preparation of Cs3Bi2I9 thin-film solar cells.
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Key words:
- perovskite /
- Cs3Bi2I9 /
- layered alternating evaporation /
- thin-film solar cells /
- SCAPS-1 D
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图 11 不同空穴传输层与电子传输层对 (a) J-V曲线、(b) VOC、JSC、FF和PCE、(c) 量子效率、(d) 复合率、(e) 生成率以及(f) 总载流子密度的影响
Figure 11. Effect of different hole transport layer and electron transport layer on (a) J-V curves, (b) VOC, JSC, FF, and PCE, (c) quantum efficiency, (d) recombination rate, (e) generation rate, and (f) total carrier density
表 1 空穴传输层、钙钛矿(活性层)和电子传输层的参数
Table 1. Parameters of hole transport layer, perovskite (active layer) and electron transport layer
Parameters CuPc Cs3Bi2I9 C60 Thickness/nm 50 500 150 Band gap, Eg/eV 1.7* 2.2* 1.9* Electron affinity, X/eV 3.50 3.55 4.50 Dielectric permittivity (relative), εr 10.381 9.680 5.000 CB effective density of states, NC/cm−3 2.50 × 1020 4.98 × 1019 2.20 × 1018 VB effective density of states, NV/cm−3 2.50 × 1020 2.11 × 1019 1.80 × 1019 Electron thermal velocity/(cm·s−1) 1 × 107 1 × 107 1 × 107 Hole thermal velocity/(cm·s−1) 1 × 107 1 × 107 1 × 107 Electron mobility, μn/(cm2·V−1·s−1) 0.355 4.300 0.010 Hole mobility, μh/(cm2·V−1·s−1) 1.680 1.700 0.010 Shallow uniform acceptor density, NA/cm−3 1 × 1015 1 × 109 0 Shallow uniform donor density, ND/cm−3 0 1 × 109 2 × 1018 Defect density, Nt/cm−3 1 × 1013 1 × 1015 1 × 1014 Notes: * Experimental data from this work; CuPc: Copper(II) phthalocyanine. 表 2 空穴传输层及电子传输层的参数
Table 2. Parameters for hole transport and electron transport layers
Parameters PEDOT:PSS CuI CuSCN ZnO SnO2 PCBM Thickness/nm 50 100 50 50 100 50 Band gap, Eg/eV 1.6 3.1 3.6 3.5 3.6 2.0 Electron affinity, X/eV 3.4 2.1 1.7 4.0 4.0 3.9 Dielectric permittivity (relative), εr 3.0 6.5 10 90 9.0 3.9 CB effective density of states, NC/cm−3 2.2 × 1018 2.8 × 1019 2.2 × 1019 3.7 × 1018 2.2 × 1018 2.5 × 1021 VB effective density of states, NV/cm−3 1.8 × 1019 1.0 × 1019 1.8 × 1018 1.8 × 1019 1.8 × 1019 2.5 × 1021 Electron thermal velocity/(cm·s−1) 1 × 107 1 × 107 1 × 107 1 × 107 1 × 107 1 × 107 Hole thermal velocity/(cm·s−1) 1 × 107 1 × 107 1 × 107 1 × 107 1 × 107 1 × 107 Electron mobility, μn/(cm2·V−1·s−1) 0.045 100 100 100 100 0.200 Hole mobility, μh/(cm2·V−1·s−1) 0.045 43.900 25 25 25 0.200 Shallow uniform acceptor density,
NA/cm−31 × 1018 1 × 1018 1 × 1018 0 0 0 Shallow uniform donor density, ND/cm−3 0 0 0 1 × 1018 1 × 1017 2.9 × 1017 Defect density, Nt/cm−3 1 × 1015 1 × 1015 1 × 1015 1 × 1015 1 × 1015 1 × 1015 Notes: PEDOT: PSS: Poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate); PCBM: Methyl [6,6]-phenyl-C61-butyrate. -
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