Optimal design of Cs2AgBi0.75Sb0.25Br6 perovskite solar cells

Wang Yue-Rong; Tian Han-Min; Zhang Deng-Qi; Liu Wei-Long; Ma Xu-Lei

doi:10.7498/aps.73.20231299

Abstract

Double perovskite solar cells have attracted much attention due to their low cost, high performance, environmental friendliness, and strong stability. In this study, the effect of thickness of perovskite layer, band offset, metal electrode work function, the thickness and doping concentration of the transport layer on the efficiency of Cs₂AgBi_0.75Sb_0.25Br₆ solar cells are analyzed by using Silvaco TCAD to improve device performance. This preliminary study of device based on Spiro-OMeTAD as hole transport layer (HTL) and ZnO as electron transport layer (ETL) shows that the photovoltaic conversion efficiency (PCE) is 12.66%. The results show that the efficiency gradually saturates when the thickness of the perovskite layer is greater than 500 nm. The optimal conduction band offset (CBO) ranges from 0 eV to +0.5 eV and the optimal valence band offset (VBO) from –0.1 eV to +0.2 eV. After changing the device's ETL into ZnOS and HTLs into MoO₃, Cu₂O and CuSCN, respectively, and optimizing their thickness values and doping concentrations, the final theoretical photovoltaic conversion efficiency of the double perovskite solar cell with an HTL of Cu₂O can reach 22.85%, which is increased by 25.6% compared with the currently reported theoretical efficiency value. Moreover, the optimal efficiency is achieved when the metal electrode work function is less than –4.9 eV. This work will help find suitable materials for the transport layer and provide guidance for developing the high-performance and lead-free perovskite solar cells.

Keywords:

Authors and contacts

1.
School of Electronics and Information Engineering, Hebei University of Technology, Tianjin 300401, China
2.
Tianjin Key Laboratory of Electronic Materials and Device, Tianjin 300401, China

Corresponding author: Tian Han-Min, tianhanmin@hebut.edu.cn

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References

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Cited By

图 1 模拟双钙钛矿太阳能电池的二维结构图

Figure 1. Two-dimensional structure diagram of simulated double perovskite solar cell.

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图 2 器件性能随Cs₂AgBi_0.75Sb_0.25Br₆厚度的变化

Figure 2. Variation of device performance with different thickness of Cs₂AgBi_0.75Sb_0.25Br₆.

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图 3 导带偏移量为(a)负值与(b)正值时的能带排列图; 价带偏移量为(c)负值与(d)正值时的能带排列图

Figure 3. Energy band alignment diagram with (a) negative and (b) positive CBO; energy band alignment diagram with (c) negative and (d) positive VBO.

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图 4 不同(a)导带偏移量和(b)价带偏移量下Cs₂AgBi_0.75Sb_0.25Br₆太阳能电池器件性能变化

Figure 4. Variation of device performance of Cs₂AgBi_0.75Sb_0.25Br₆ solar cells with different (a) CBOs and (b) VBOs.

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图 5 Cs₂AgBi_0.75Sb_0.25Br₆太阳能电池的不同　(a)负值导带偏移量, (b)正值导带偏移量, (d)负值价带偏移量, (e)正值价带偏移量的能带图; 不同(c)负值导带偏移量和(f)负值价带偏移量下界面缺陷层的载流子复合速率

Figure 5. Energy band diagrams of Cs₂AgBi_0.75Sb_0.25Br₆ solar cells with different (a) negative CBOs, (b) positive CBOs, (d) negative VBOs, (e) positive VBOs; carrier recombination rate in interfacial defect layers with different (c) negative CBOs and (f) negative VBOs.

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图 6 不同　(a) ZnOS厚度, (b) HTL厚度, (c) ZnOS掺杂浓度, (d) HTL掺杂浓度下Cs₂AgBi_0.75Sb_0.25Br₆太阳能电池的器件性能

Figure 6. Device performance of Cs₂AgBi_0.75Sb_0.25Br₆ solar cell with different (a) thickness of ZnOS, (b) thickness of HTL, (c) doping concentration of ZnOS, (d) doping concentration of HTL.

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图 7 不同HTL的Cs₂AgBi_0.75Sb_0.25Br₆太阳能电池的(a) J-V曲线图和输出参数, (b)能带图

Figure 7. (a) J-V curves and output parameters, (b) energy band diagrams of Cs₂AgBi_0.75Sb_0.25Br₆ solar cells with different HTL.

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图 8 Cs₂AgBi_0.75Sb_0.25Br₆太阳能电池的能带图随Cu₂O掺杂浓度变化

Figure 8. Variation of energy band diagrams of Cs₂AgBi_0.75Sb_0.25Br₆ solar cells with the doping concentration of Cu₂O.

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图 9 不同功函数对Cs₂AgBi_0.75Sb_0.25Br₆太阳能电池性能的影响

Figure 9. Effect of different work functions on the performance of Cs₂AgBi_0.75Sb_0.25Br₆ solar cells.

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图 10 (a)不同金属功函数下的器件能带图; 钙钛矿层的(b)电子浓度和(c)空穴浓度随不同金属功函数的变化

Figure 10. (a) Device energy band diagrams with different metal work functions; variation of (b) electron concentration and (c) hole concentration in perovskite layer with different metal work functions.

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表 1 Cs₂AgBi_0.75Sb_0.25Br₆太阳能电池各层材料的参数

Table 1. Parameters of each layer material of Cs₂AgBi_0.75Sb_0.25Br₆ solar cell.

Parameter	ZnO	ZnOS	Cs₂AgBi_0.75Sb_0.25Br₆	Spiro-OMeTAD	MoO₃	Cu₂O	CuSCN
Permittivity, ε_r	9^[29]	9^[18]	6.5^[30,31]	3^[32]	12.5^[33]	7.1^[34]	10^[35]
Band gap/eV	3.3^[36]	2.83^[37]	1.8^[8]	3^[38]	3^[39]	2.17^[40]	3.4^[41]
Affinity/eV	4^[42]	3.6^[37]	3.58^[43]	2.45^[32]	2.5^[44]	3.2^[45]	1.9^[46]
N_C/cm^–3	3.7×10¹⁸	2.2×10¹⁸	2.2×10¹⁸	2.2×10¹⁸	2.2×10¹⁸	2.02×10¹⁷	2.2×10¹⁸
N_V/cm^–3	1.8×10¹⁹	1.8×10¹⁹	1.8×10¹⁹	1.8×10¹⁹	1.8×10¹⁹	1.1×10¹⁹	1.8×10¹⁹
N_D/cm^–3	1×10¹⁷	1×10¹⁷	1.0×10¹³	0	0	0	0
N_A/cm^–3	0	0	1.0×10¹⁷	1×10¹⁸	1×10¹⁸	1×10¹⁹	1×10¹⁹
μ_n/(cm²·V^–1·S^–1)	100	100	2	2×10^–4	25	200	100
μ_p/(cm²·V^–1·S^–1)	25	25	2	2×10^–4	100	80	25

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表 2 优化的器件光伏性能参数及参考

Table 2. Optimized device photovoltaic performance parameters and references.

	Thickness/nm	Doping concentration/cm^–3	V_OC/V	J_SC/(mA·cm^–2)	PCE/%	FF/%
This work	ZnOS/Cs₂AgBi_0.75Sb_0.25Br₆/Cu₂O: 70/400/350	ETL/HTL: 2×10¹⁸/9×10²¹	1.36	14.12	16.87	88.04
After thickness optimization	ZnOS/Cs₂AgBi_0.75Sb_0.25Br₆/Cu₂O: 30/500/280	ETL/HTL: 2×10¹⁸/9×10²¹	1.36	15.70	18.56	87.24
After N_D(ZnOS) optimization	ZnOS/Cs₂AgBi_0.75Sb_0.25Br₆/Cu₂O: 30/500/280	ETL/HTL: 1×10²⁰/9×10²¹	1.35	15.70	18.62	87.37
After N_A(Cu₂O) optimization	ZnOS/Cs₂AgBi_0.75Sb_0.25Br₆/Cu₂O: 30/500/280	ETL/HTL: 1×10²⁰/1×10¹⁷	1.35	19.49	22.85	86.76
Ref.[14]	ZnOS/Cs₂AgBi_0.75Sb_0.25Br₆/Cu₂O: 70/400/350	ETL/HTL: 2×10¹⁸/9×10²¹	1.39	16.04	18.18	78.34
Other Ref.[58]	ZnO/Cs₂AgBi_0.75Sb_0.25Br₆/NiO: 70/400/350	ETL/HTL: 5×10¹⁷/3×10¹⁸	1.23	15.57	17.13	89.39
Other Ref.[13]	NiO/Cs₂AgBi_0.75Sb_0.25Br₆/PCBM/ SnO₂: 40/500/40/6	ETL/HTL: 1×10¹⁵/5×10¹⁷	1.14	14.9	10.01	58.70

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[8]	Hutter E M, Gélvez-Rueda M C, Bartesaghi D, Grozema F C, Savenije T 2018 ACS Omega 3 11655 Google Scholar
[9]	Du K Z, Meng W, Wang X, Yan Y, Mitzi D B 2017 Angew. Chem. Int. Ed. 56 8158 Google Scholar
[10]	Pantaler M, Cho K T, Queloz V I E, Benito I G, Fettkenhauer C, Anusca I, Nazeeruddin M K, Lupascu D C, Grancini G 2018 ACS Energy Lett. 3 1781 Google Scholar
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[16]	Kanoun A A, Kanoun M B, Merad A E, Goumri-Said S 2019 Sol. Energy 182 237 Google Scholar
[17]	Jalalian D, Ghadimi A, Kiani A 2019 Eur. Phys. J. 87 10101 Google Scholar
[18]	Rahman S I, Faisal S, Ahmed S, Dhrubo T I 2017 IEEE Region 10 Humanitarian Technology Conference (R10-HTC) Bengaluru, India, 30 September–2 October, 2017 pp546–550
[19]	Gan Y J, Bi X G, Liu Y C, Qin B Y, Li Q L, Jiang Q B, Mo P 2020 Energies 13 5907 Google Scholar
[20]	Minemoto T, Murata M 2015 Sol. Energy Mater Sol. Cells 133 8 Google Scholar
[21]	Ahmed S, Jannat F, Alim M A 2020 2nd International Conference on Advanced Information and Communication Technology (ICAICT) Dhaka, Bangladesh, November 21, 2020 pp297–301
[22]	Minemoto T, Julayhi J 2013 Curr. Appl. Phys. 13 103 Google Scholar
[23]	Ahmed A, Riaz K, Mehmood H, Tauqeer T, Ahmad Z 2020 Opt. Mater. 105 109897 Google Scholar
[24]	Haider S Z, Anwar H, Jamil Y, Shahid M 2020 J. Phys. Chem. Solids 136 109147 Google Scholar
[25]	Ding C, Zhang Y H, Liu F, Kitabatake Y, Hayase S, Toyoda T, Yoshino K, Minemoto T, Katayama K, Shen Q 2018 Nano Energy 53 17 Google Scholar
[26]	Aouaj M A, Diaz R, Belayachi A, Rueda F, Abd-Lefdil M 2009 Mater. Res. Bull. 44 1458 Google Scholar
[27]	Way A, Luke J, Evans A D, Li Z, Kim J-S, Durrant J R, Hin Lee H K, Tsoi W C 2019 AIP Adv. 9 085220 Google Scholar
[28]	Huang L J, Ren N F, Li B J, Zhou M 2014 Mater. Lett. 116 405 Google Scholar
[29]	Liu J, Cao W Q, Jin H B, Yuan J, Zhang D Q, Cao M S 2015 J. Mater. Chem. C 3 4670 Google Scholar
[30]	Pantaler M, Olthof S, Meerholz K, Lupascu D C 2019 MRS Adv. 4 3545 Google Scholar
[31]	Dai Z, Zheng D, Chen J, Yang B 2021 Chem. Phys. Lett. 770 138440 Google Scholar
[32]	Almosni S, Cojocaru L, Li D, Uchida S, Kubo T, Segawa H 2017 Energy Technol. 5 1767 Google Scholar
[33]	Govindaraj G, Baskaran N, Shahi K, Monoravi P 1995 Solid State Ion 76 47 Google Scholar
[34]	Collaboration: Authors and editors of the volumes III/17E-17F-41C. Non-Tetrahedrally Bonded Elements and Binary Compounds I 1998 1
[35]	Jaffe J E, Kaspar T C, Droubay T C, Varga T, Bowden M E, Exarhos G 2010 J. Phys. Chem. C 114 9111 Google Scholar
[36]	Zhang Q, Dandeneau C S, Zhou X, Cao G 2009 Adv. Mater. 21 4087 Google Scholar
[37]	Gloeckler M 2005 Ph. D. Dissertation (Fort collins, Colorado: Colorado State University
[38]	Eom K, Kwon U, Kalanur S S, Park H J, Seo H 2017 J. Mater. Chem. A 5 2563 Google Scholar
[39]	Chang J H, Shen S Y, Dong C D, Shkir M, Kumar M 2022 Chemosphere 287 131960 Google Scholar
[40]	Wang Y, Lany S, Ghanbaja J, Fagot-Revurat Y, Chen Y, Soldera F, Horwat D, Mücklich F, Pierson J 2016 Phys. Rev. B 94 245418 Google Scholar
[41]	Wijeyasinghe N, Regoutz A, Eisner F, Du T, Tsetseris L, Lin Y H, Faber H, Pattanasattayavong P, Li J, Yan F 2017 Adv. Funct. Mater. 27 1701818 Google Scholar
[42]	Takahashi R, Dazai T, Tsukahara Y, Borowiak A, Koinuma H 2022 J. Appl. Phys. 131 175302 Google Scholar
[43]	Meyer E, Mutukwa D, Zingwe N, Taziwa R 2018 Metals 8 667 Google Scholar
[44]	Rudnyi E B, Vovk O M, Kaibicheva E A, Sidorov L N 1989 J. Chem. Thermodyn. 21 247 Google Scholar
[45]	Brandt R E, Young M, Park H H, Dameron A, Chua D, Lee Y S, Teeter G, Gordon R G, Buonassisi T 2014 Appl. Phys. Lett. 105 26 Google Scholar
[46]	Gavrilov S, Zheleznyakova A, Dronov A, Dittrich T 2009 Physics, Chemistry And Application Of Nanostructures: Reviews and Short Notes (World Scientific) pp577–580
[47]	Bag A, Radhakrishnan R, Nekovei R, Jeyakumar R 2020 Sol. Energy 196 177 Google Scholar
[48]	Zhou Y, Ren X G, Yan Y Q, Ren H, Du H M, Cai X Y, Huang Z X 2022 Acta Phys. Sin. 71 208802 [周玚, 任信钢, 闫业强, 任昊, 杜红梅, 蔡雪原, 黄志祥 2022 71 208802 Google Scholar Zhou Y, Ren X G, Yan Y Q, Ren H, Du H M, Cai X Y, Huang Z X 2022 Acta Phys. Sin. 71 208802 Google Scholar
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[51]	Tanaka K, Minemoto T, Takakura H J S E 2009 Sol. Energy 83 477 Google Scholar
[52]	Saeed M A, Kim S H, Baek K, Hyun J K, Lee S Y, Shim J W 2021 Appl. Surf. Sci. 567 150852 Google Scholar
[53]	Kim S M, Saeed M A, Kim S H, Shim J W 2020 Appl. Surf. Sci. 527 146840 Google Scholar
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Optimal design of Cs₂AgBi_0.75Sb_0.25Br₆ perovskite solar cells

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Corresponding author: Tian Han-Min, tianhanmin@hebut.edu.cn

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