Theoretical analysis and performance optimization of Cs<sub>2</sub>AgBiI<sub>6</sub> solar cells with dual hole transport layers

WANG Jiwei; TIAN Hanmin; WANG Yuerong; CAO Rui; XU Wu

doi:10.7498/aps.74.20241361

Abstract

Double perovskite materials have received significant attention in the photovoltaic field due to their low cost, environmental friendliness, and lead-free composition, which make them ideal candidates for next-generation solar cell applications. In this work, the photovoltaic performance of solar cells using Cs₂AgBiI₆ as the light-absorbing layer is systematically investigated through simulations using Silvaco ATLAS software. Based on the previously reported single hole transport layer device architecture, namely ITO/ZnO/Cs₂AgBiI₆/HTL/Au, a new dual hole transport layer structure ITO/ZnO/Cs₂AgBiI₆/HTL1/HTL2/Au is proposed. Different dual hole transport layer combinations are explored, and their influence on the internal physical mechanism and the device performance are analyzed and optimized in detail. The simulation results show that the devices using Cu₂O/NiO and NiO/Si respectively as dual hole transport layer significantly improve charge extraction and generate a negative electric field at the interface, thereby reducing recombination losse and accelerating the transport of hole carriers. These two configurations exhibit substantially higher efficiencies than those configurations with a single hole transport layer, confirming the advantages of the dual hole transport layer structure. Additionally, devices using Cu₂O/CZTS and MoO₃/CZTS as dual hole transport layer show better performance than the reference structure using Spiro-OMeTAD/CZTS, indicating the potential for further improvement by optimizing material selection and layer properties. Of the various dual hole transport layer combinations tested, the structure utilizing Cu₂O/CZTS achieves the highest simulated power conversion efficiency (PCE) of 22.85%. By optimizing the thickness of each functional layer, the efficiency can be further increased to 25.62%, and the optimal layer thickness is determined to be 40 nm for ZnO, 850 nm for Cs₂AgBiI₆, 140 nm for Cu₂O, and 150 nm for CZTS. Furthermore, the effects of environmental and material parameters, such as temperature and hole transport layer doping concentration, on device performance are investigated. This study lays a theoretical foundation for the design and enhancement of double perovskite solar cells. By demonstrating the potential that the dual hole transport layer structures can significantly improve device efficiency, their value in advancing environmentally friendly and lead-free photovoltaic technologies becomes very prominent. The insights gained from this research pave the way for developing high-performance double perovskite solar cells with optimized architectures and material properties.

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Corresponding author: TIAN Hanmin, tianhanmin@hebut.edu.cn

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Parameter	ZnO	Cs₂AgBiI₆	Cu₂O	MoO₃	CZTS	Spiro-OMeTAD	NiO	P3HT	Si
Thickness/nm	50	800	50	50	100	200	100	50	50
Permittivity ε_r	9	6.5	7.5	12.5	9	3	10.7	3	11.9
Band gap/eV	3.3	1.6	2.17	3	1.4	2.2	3.8	1.7	1.12
Affinity/eV	4	3.9	3.2	2.5	3.8	3	1.46	3.5	4.17
N_C/(10¹⁸ cm^–3)	3.7	10.0	2.0	2.2	2.2	2.2	28.0	2000.0	250.0
N_V/(10¹⁸ cm^–3)	18.0	10.0	11.0	18.0	1.8	250.0	10.0	2000.0	180.0
N_D(10¹⁸ cm^–3)	1	0	0	0	0	0	0	0	0
N_A/(10¹⁵ cm^–3)	0	1	1000	1000	10000	1000	1000	1000	10
μ_n/(cm²·V^–1·s^–1)	100	2	200	25	100	2×10^–4	12	1.8×10^–3	1500
μ_p/(cm²·V^–1·s^–1)	25	2	80	100	12.5	2×10^–4	2.8	1.86×10^–2	480

DownLoad: CSV

电池结构	V_OC/V	J_SC/(mA·cm^–2)	PCE/%	FF/%
FTO/ZnO/Cs₂AgBiI₆/Cu₂O/Au	1.096	23.02	21.17	83.91
FTO/ZnO/Cs₂AgBiI₆/MoO₃/Au	1.097	23.01	21.16	83.83
FTO/ZnO/Cs₂AgBiI₆/CZTS/Au	1.088	22.07	20.00	83.29
FTO/ZnO/Cs₂AgBiI₆/Spiro/Au	1.095	23.08	20.14	79.69
FTO/ZnO/Cs₂AgBiI₆/NiO/Au	1.095	23.00	20.64	82.10
FTO/ZnO/Cs₂AgBiI₆/P3HT/Au	1.070	23.04	17.91	72.65
FTO/ZnO/Cs₂AgBiI₆/Si/Au	1.055	22.00	17.18	74.02
ITO/ZnO/Cs₂AgBiI₆/Spiro/Au^[34]	1.08	24.20	21.72	83.14
ITO/ZnO/Cs₂AgBiI₆/Spiro/Au^[33]	1.08	23.74	20.31	79.28

DownLoad: CSV

Device structures	V_OC/V	J_SC/(mA·cm^–2)	PCE/%	FF/%
FTO/ZnO/Cs₂AgBiI₆/Cu₂O/NiO/Au	1.098	23.19	21.39	83.46
FTO/ZnO/Cs₂AgBiI₆/NiO/Si/Au	1.093	23.05	20.71	82.21
FTO/ZnO/Cs₂AgBiI₆/MoO₃/Cu₂O/Au	1.097	22.9	21.13	83.44
FTO/ZnO/Cs₂AgBiI₆/MoO₃/Spiro/Au	1.097	23.96	21.12	83.77

DownLoad: CSV

Device structures	V_OC/V	J_SC/(mA·cm^–2)	PCE/%	FF/%
FTO/ZnO/Cs₂AgBiI₆/Spiro/CZTS/Au	1.1	24.73	22.62	83.15
FTO/ZnO/Cs₂AgBiI₆/Cu₂O/CZTS/Au	1.1	24.89	22.85	83.46
FTO/ZnO/Cs₂AgBiI₆/MoO₃/CZTS/Au	1.1	24.83	22.79	83.44

DownLoad: CSV

Experiment No.	Thickness/nm				V_OC/V	J_SC/(mA·cm^–2)	PCE/%	FF/%
Experiment No.	ZnO	Cs₂AgBiI₆	CZTS	Cu₂O	V_OC/V	J_SC/(mA·cm^–2)	PCE/%	FF/%
1	40	850	150	140	1.103	28.31	25.62	82.05
2	40	900	170	150	1.100	28.36	25.46	81.61
3	40	950	160	160	1.098	28.37	25.25	81.06
4	50	850	170	160	1.102	27.92	25.26	82.10
5	50	900	160	140	1.101	28.10	25.21	81.49
6	50	950	150	150	1.098	28.09	25.01	81.09
7	60	850	160	150	1.103	27.80	25.15	82.02
8	60	900	150	160	1.100	27.56	24.75	81.64
9	60	950	170	140	1.098	28.30	25.15	80.94

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