Simulation Study on the Photoelectric Performance of Formamidinium Tin Iodide Perovskite Solar Cells

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

Abstract

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

CLC Number:

O475

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.

Figures/Tables 12

References 30

[1]	WANG D， LIU Z X， QIAO Y， et al. Rigid molecules anchoring on NiO _x enable >26% efficiency perovskite solar cells［J］. Joule， 2025， 9（3）： 101815.
[2]	CORREA-BAENA J P， SALIBA M， BUONASSISI T， et al. Promises and challenges of perovskite solar cells［J］. Science， 2017， 358（6364）： 739-744.
[3]	LIU H R， ZHANG Z H， ZUO W W， et al. Pure tin halide perovskite solar cells： focusing on preparation and strategies［J］. Advanced Energy Materials， 2023， 13（3）： 2202209.
[4]	曾文博，冯　琳，李国辉，等. 无铅钙钛矿光电子器件研究进展［J］. 激光与红外， 2022， 52（5）： 627-635.
	ZENG W B， FENG L， LI G H， et al. Research progress on lead-free perovskite optoelectronic devices［J］. Laser & Infrared， 2022， 52（5）： 627-635 （in Chinese）.
[5]	WU T H， LIU X， LUO X H， et al. Lead-free tin perovskite solar cells［J］. Joule， 2021， 5（4）： 863-886.
[6]	LIAO W Q， ZHAO D W， YU Y， et al. Lead-free inverted planar formamidinium tin triiodide perovskite solar cells achieving power conversion efficiencies up to 6.22%［J］. Advanced Materials， 2016， 28（42）： 9333-9340.
[7]	CHEN J F， LUO J F， HOU E L， et al. Efficient tin-based perovskite solar cells with trans-isomeric fulleropyrrolidine additives［J］. Nature Photonics， 2024， 18（5）： 464-470.
[8]	SHI Y D， ZHU Z H， MIAO D H， et al. Interfacial dipoles boost open-circuit voltage of tin halide perovskite solar cells［J］. ACS Energy Letters， 2024， 9（4）： 1895-1897.
[9]	MENG X Y， WANG Y B， LIN J B， et al. Surface-controlled oriented growth of FASnI₃ crystals for efficient lead-free perovskite solar cells［J］. Joule， 2020， 4（4）： 902-912.
[10]	YU B B， CHEN Z H， ZHU Y D， et al. Heterogeneous 2D/3D tin-halides perovskite solar cells with certified conversion efficiency breaking 14%［J］. Advanced Materials， 2021， 33（36）： 2102055.
[11]	JIANG X Y， WANG F， WEI Q， et al. Ultra-high open-circuit voltage of tin perovskite solar cells via an electron transporting layer design［J］. Nature Communications， 2020， 11（1）： 1245.
[12]	KHAN F， FATIMA RASHEED J， AHMAD V， et al. Studies on the performance of FASnI₃∶Zn²⁺-based lead-free perovskite solar cells： a numerical simulation［J］. Optik， 2024， 306： 171810.
[13]	KUMAR M， RAJ A， KUMAR A， et al. An optimized lead-free formamidinium Sn-based perovskite solar cell design for high power conversion efficiency by SCAPS simulation［J］. Optical Materials， 2020， 108： 110213.
[14]	ALZOUBI T， KADHEM W J， GHARRAM MAL， et al. Advanced optoelectronic modeling and optimization of HTL-free FASnI₃/C60 perovskite solar cell architecture for superior performance［J］. Nanomaterials， 2024， 14（12）： 1062.
[15]	REHMAN A U， AFZAL S， NAEEM I， et al. Performance optimization of FASnI₃ based perovskite solar cell through SCAPS-1D simulation［J］. Hybrid Advances， 2024， 7： 100301.
[16]	甘永进，邱贵新，曾昭祥，等. 基于FASnI₃的钙钛矿太阳电池仿真研究［J］. 电源技术， 2024， 48（10）： 2058-2065.
	GAN Y J， QIU G X， ZENG Z X， et al. Simulation study of perovskite solar cells based on FASnI₃ ［J］. Chinese Journal of Power Sources， 2024， 48（10）： 2058-2065 （in Chinese）.
[17]	YU W J， ZOU Y， WANG H T， et al. Breaking the bottleneck of lead-free perovskite solar cells through dimensionality modulation［J］. Chemical Society Reviews， 2024， 53（4）： 1769-1788.
[18]	BURGELMAN M， DECOCK K， KHELIFI S， et al. Advanced electrical simulation of thin film solar cells［J］. Thin Solid Films， 2013， 535： 296-301.
[19]	HOSSAIN M K， RUBEL M H K， TOKI G F I， et al. Effect of various electron and hole transport layers on the performance of CsPbI₃-based perovskite solar cells： a numerical investigation in DFT， SCAPS-1D， and wxAMPS frameworks［J］. ACS Omega， 2022， 7（47）： 43210-43230.
[20]	RAN C X， GAO W Y， LI J R， et al. Conjugated organic cations enable efficient self-healing FASnI₃ solar cells［J］. Joule， 2019， 3（12）： 3072-3087.
[21]	MISHRA K P， PANDEY B K， PANDEY S. Unveiling the potential of FASnI₃ solar cells through advanced charge transport materials： a SCAPS-1D perspective［J］. Journal of Alloys and Compounds， 2024， 1006： 176283.
[22]	SUN Q D， SADHU A， LIE S， et al. Critical review of Cu-based hole transport materials for perovskite solar cells： from theoretical insights to experimental validation［J］. Advanced Materials， 2024， 36（31）： 2402412.
[23]	肖建敏，袁吉仁，王　鹏，等. 铅基卤化物钙钛矿太阳电池的模拟研究［J］. 人工晶体学报， 2022， 51（6）： 1051-1058.
	XIAO J M， YUAN J R， WANG P， et al. Simulation of lead-based halide perovskite solar cells［J］. Journal of Synthetic Crystals， 2022， 51（6）： 1051-1058 （in Chinese）.
[24]	SRIVASTAVA A， SAMAJDAR D P， SHARMA D. Plasmonic effect of different nanoarchitectures in the efficiency enhancement of polymer based solar cells： a review［J］. Solar Energy， 2018， 173： 905-919.
[25]	MINEMOTO T， MURATA M. Theoretical analysis on effect of band offsets in perovskite solar cells［J］. Solar Energy Materials and Solar Cells， 2015， 133： 8-14.
[26]	WANG T Y， LOI H L， CAO J P， et al. High open circuit voltage over 1 V achieved in tin-based perovskite solar cells with a 2D/3D vertical heterojunction［J］. Advanced Science， 2022， 9（18）： 2200242.
[27]	CHEN Y L， TONG Y， YANG F， et al. Modulating nucleation and crystal growth of tin perovskite films for efficient solar cells［J］. Nano Letters， 2024， 24（18）： 5460-5466.
[28]	KAVITHA M V， SUDHEER SEBASTIAN K. Device modelling and performance enhancement of FASnI₃-based perovskite solar cell with diverse， compatible charge transport layers［J］. Results in Optics， 2025， 18： 100783.
[29]	ZAI H C， YANG P F， SU J， et al. Wafer-scale monolayer MoS₂ film integration for stable， efficient perovskite solar cells［J］. Science， 2025， 387（6730）： 186-192.
[30]	RANJAN R， ANAND N， TRIPATHI M N， et al. SCAPS study on the effect of various hole transport layer on highly efficient 31.86% eco-friendly CZTS based solar cell［J］. Scientific Reports， 2023， 13（1）： 18411.

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

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

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

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

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