Progress in Molecular Structure Topology of Non-Fullerene Acceptors for Organic Solar Cells

doi:10.6023/cjoc202507029

Chinese Journal of Organic Chemistry ›› 2026, Vol. 46 ›› Issue (2): 399-419.DOI: 10.6023/cjoc202507029 Previous Articles Next Articles

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有机太阳能电池非富勒烯受体的分子结构空间拓扑研究进展

刘小晨^a^,^b^,^*(), 雷英^a, 唐楷^a, 林昳^c, 马昌期^b^,^*()

^a 四川轻化工大学化学工程学院四川自贡 643000
^b 中国科学院苏州纳米技术与纳米仿生研究所印刷电子研究中心创新实验室江苏苏州 215123
^c 西交利物浦大学理学院化学与材料科学系江苏苏州 215000

收稿日期:2025-07-21 修回日期:2025-09-26 发布日期:2025-11-05
通讯作者: 刘小晨, 马昌期
基金资助:
精细化工助剂及表面活性剂四川省高校重点实验室(E10509054); 四川轻化工大学652科研创新团队(SUSE652B008); 四川省钒钛材料工程技术研究中心开放(2023FTGC06)

Progress in Molecular Structure Topology of Non-Fullerene Acceptors for Organic Solar Cells

Xiaochen Liu^a^,^b^,^*(), Ying Lei^a, Kai Tang^a, Yi Lin^c, Changqi Ma^b^,^*()

^a College of Chemical Engineering, Sichuan University of Science & Engineering, Zigong, Sichuan 643000
^b i-Lab & Printable Electronics Research Center, Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou, Jiangsu 215123
^c Department of Chemistry and Materials Science, School of Science, Xi'an Jiaotong-Liverpool University, Suzhou, Jiangsu 215000

Received:2025-07-21 Revised:2025-09-26 Published:2025-11-05
Contact: Xiaochen Liu, Changqi Ma
Supported by:
Key Laboratories of Fine Chemicals and Surfactants in Sichuan Provincial Universities(E10509054); Scientific Research and Innovation Team Program of Sichuan University of Science and Engineering(SUSE652B008); Open Program of Sichuan Technology & Engineering Research Center for Vanadium Titanium Materials(2023FTGC06)

Non-fullerene acceptors (NFAs) are the core materials in the active layer of organic solar cells, where innovations in the spatial topology of their molecular structures have driven breakthroughs in device efficiency and stability. The development of NFAs follows a scientific logic of problem-driven design, structural optimization, and performance enhancement. Early perylene diimide-based systems demonstrated the feasibility of non-fullerene acceptors, but their rigid planar structures led to excessive aggregation, restricting charge carrier transport and constraining device performance. Subsequent 3,9-bis(2- methylene-(3-(1,1-dicyanomethylene)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:2',3'-d']-s-indaceno[1,2-b:5, 6-b']dithiophene (ITIC) series, featuring indacenodithieno[3,2-b]thiophene (IDTT) as the core, adopted an A-D-A linear configuration. By utilizing rigid fused rings to suppress excessive aggregation, this design achieved single-junction device efficiencies exceeding 10% for the first time, establishing a design strategy centered on ladder-type fused-ring cores. The dithie- no[2'',3'':4',5']thieno-[2',3':4,5]pyrrolo[3,2-e:2',3'-g][2,1,3]benzothiadiazole (BTP) cored Y series acceptors further expanded light absorption and enhanced compatibility with donor materials by introducing electron-deficient cores and constructing a “C”-shaped skeleton, breaking the 20% efficiency barrier and emerging as a highly efficient system. Subsequent topological research has expanded into multiple dimensions, forming three structural categories: one-dimensional linear, two-dimensional planar, and three-dimensional spatial structures. One-dimensional structures focus on backbone optimization and molecular rigidity improvement to mitigate voltage loss; two-dimensional structures utilize expanded π-electron delocalization but require further enhancement of planarity and optimization of phase separation; three-dimensional structures suppress excessive aggregation and enable isotropic charge transport by spatial confinement, promoting carrier mobility. This review outlines the characteristic designs and progress of these three types of acceptors, elucidates the regulatory mechanisms of topology on performance, and discusses future design directions, providing valuable insights for the commercialization of organic solar cells.

Key words: organic solar cells, non-fullerene acceptors, molecular structure topology, structure-property correlations

Cite this article

Xiaochen Liu, Ying Lei, Kai Tang, Yi Lin, Changqi Ma. Progress in Molecular Structure Topology of Non-Fullerene Acceptors for Organic Solar Cells[J]. Chinese Journal of Organic Chemistry, 2026, 46(2): 399-419.

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NFAs	Donor	HOMO/LUMO/eV	V_oc/V	J_sc/(mA•cm^-2)	FF/%	PCE/%	Ref.
BTT-FIC	PM6	－3.87/－5.64	0.953	18.54	71.6	12.65	[32]
MC7F3	PM1	－4.06/－5.69	0.863	25.68	79.5	17.61	[33]
M34	PM6	－3.90/－5.61	0.910	23.63	70.7	15.24	[34]
SB16	PM6	－4.11/－5.54	0.850	0.740	23.3	0.15	[35]
CB16	PM6	－3.97/－5.73	0.860	25.98	76.9	18.32	[35]
S-F	D18	－3.87/－5.78	0.862	23.20	77.2	15.40	[36]
C-F	D18	－3.86/－5.78	0.921	24.00	77.1	17.00	[36]
S-Cl46-Cl	D18	－4.01/－5.68	0.872	10.23	34.1	3.04	[37]
M-Cl46-Cl	D18	－3.97/－5.85	0.904	13.43	44.8	5.44	[37]
?-Cl46-Cl	D18	－3.95/－5.91	0.993	17.21	72.1	12.32	[37]
C-Cl46-Cl	D18	－3.99/－5.79	0.922	26.50	81.6	19.94	[37]
DF-PCIC	PBDB-T	－5.49/－3.77	0.910	15.66	72.1	10.14	[40]
DOC2C6-2F	PBDB-T	－5.49/－3.83	0.850	21.35	73.2	13.24	[50]
NoCA-5	J52	－5.43/－3.83	0.810	26.02	69.9	14.82	[51]
TCOR2	P1	－5.59/－4.02	0.870	24.22	72.0	15.17	[52]
BT-IC4F	PBDB-T	－5.89/－4.27	0.690	21.40	66.4	9.83	[53]
BT2F-IC4F	PBDB-T	－5.98/－4.31	0.670	19.43	64.7	8.45	[53]
TBT-10	PBQx-TF	－5.68/－3.91	0.826	12.00	46.0	4.54	[54]
TBT-11	PBQx-TF	－5.62/－3.93	0.847	15.40	57.0	7.44	[54]
TBT-13	PBQx-TF	－5.49/－3.97	0.798	25.90	77.9	16.10	[54]
TBT-26	BBQx-TF	－5.54/－4.16	0.808	26.10	80.7	17.00	[46]
2BTh-2F-C2	D18	－5.55/－3.98	0.910	26.71	77.9	19.02	[47]
BM-2F	J52	－5.39/－3.99	0.810	25.25	70.7	14.53	[55]
3TT-C2-F	D18	－5.56/－3.95	0.900	24.13	78.6	17.19	[56]
EV-i	PM6	－5.77/－3.91	0.897	26.60	76.6	18.27	[60]
EV-o	PM6	－5.80/－3.71	0.957	6.20	42.1	2.50	[60]
DYA-I	D18	－5.51/－3.99	0.938	25.67	78.00	18.83	[61]
DYA-O	D18	－5.47/－3.93	0.948	24.29	76.00	17.54	[61]
DYA-IO	D18	－5.49/－3.96	0.961	23.32	73.00	16.45	[61]
DIBP3F-S	PM6	－6.03/－4.29	0.901	24.86	72.00	16.11	[63]
DIPB-3F-Se	PM6	－6.00/－4.27	0.917	25.92	76.10	18.09	[63]
DOY-TVT	D18	－5.80/－3.66	0.852	27.53	77.01	18.06	[62]
DYF-TF	D18	－5.59/－3.63	0.939	25.82	75.3	18.26	[64]
DY	PM6	－5.66/－3.74	0.959	22.01	70.5	14.88	[65]
TY	PM6	－5.64/－3.75	0.953	23.35	73.4	16.32	[65]
QY	PM6	－5.64/－3.76	0.937	23.20	71.2	15.47	[65]

NFAs	Donor	HOMO/LUMO/eV	V_oc/V	J_sc/(mA•cm^-2)	FF/%	PCE/%	Ref.
BTT-FIC	PM6	－3.87/－5.64	0.953	18.54	71.6	12.65	[32]
MC7F3	PM1	－4.06/－5.69	0.863	25.68	79.5	17.61	[33]
M34	PM6	－3.90/－5.61	0.910	23.63	70.7	15.24	[34]
SB16	PM6	－4.11/－5.54	0.850	0.740	23.3	0.15	[35]
CB16	PM6	－3.97/－5.73	0.860	25.98	76.9	18.32	[35]
S-F	D18	－3.87/－5.78	0.862	23.20	77.2	15.40	[36]
C-F	D18	－3.86/－5.78	0.921	24.00	77.1	17.00	[36]
S-Cl46-Cl	D18	－4.01/－5.68	0.872	10.23	34.1	3.04	[37]
M-Cl46-Cl	D18	－3.97/－5.85	0.904	13.43	44.8	5.44	[37]
?-Cl46-Cl	D18	－3.95/－5.91	0.993	17.21	72.1	12.32	[37]
C-Cl46-Cl	D18	－3.99/－5.79	0.922	26.50	81.6	19.94	[37]
DF-PCIC	PBDB-T	－5.49/－3.77	0.910	15.66	72.1	10.14	[40]
DOC2C6-2F	PBDB-T	－5.49/－3.83	0.850	21.35	73.2	13.24	[50]
NoCA-5	J52	－5.43/－3.83	0.810	26.02	69.9	14.82	[51]
TCOR2	P1	－5.59/－4.02	0.870	24.22	72.0	15.17	[52]
BT-IC4F	PBDB-T	－5.89/－4.27	0.690	21.40	66.4	9.83	[53]
BT2F-IC4F	PBDB-T	－5.98/－4.31	0.670	19.43	64.7	8.45	[53]
TBT-10	PBQx-TF	－5.68/－3.91	0.826	12.00	46.0	4.54	[54]
TBT-11	PBQx-TF	－5.62/－3.93	0.847	15.40	57.0	7.44	[54]
TBT-13	PBQx-TF	－5.49/－3.97	0.798	25.90	77.9	16.10	[54]
TBT-26	BBQx-TF	－5.54/－4.16	0.808	26.10	80.7	17.00	[46]
2BTh-2F-C2	D18	－5.55/－3.98	0.910	26.71	77.9	19.02	[47]
BM-2F	J52	－5.39/－3.99	0.810	25.25	70.7	14.53	[55]
3TT-C2-F	D18	－5.56/－3.95	0.900	24.13	78.6	17.19	[56]
EV-i	PM6	－5.77/－3.91	0.897	26.60	76.6	18.27	[60]
EV-o	PM6	－5.80/－3.71	0.957	6.20	42.1	2.50	[60]
DYA-I	D18	－5.51/－3.99	0.938	25.67	78.00	18.83	[61]
DYA-O	D18	－5.47/－3.93	0.948	24.29	76.00	17.54	[61]
DYA-IO	D18	－5.49/－3.96	0.961	23.32	73.00	16.45	[61]
DIBP3F-S	PM6	－6.03/－4.29	0.901	24.86	72.00	16.11	[63]
DIPB-3F-Se	PM6	－6.00/－4.27	0.917	25.92	76.10	18.09	[63]
DOY-TVT	D18	－5.80/－3.66	0.852	27.53	77.01	18.06	[62]
DYF-TF	D18	－5.59/－3.63	0.939	25.82	75.3	18.26	[64]
DY	PM6	－5.66/－3.74	0.959	22.01	70.5	14.88	[65]
TY	PM6	－5.64/－3.75	0.953	23.35	73.4	16.32	[65]
QY	PM6	－5.64/－3.76	0.937	23.20	71.2	15.47	[65]

NFAs	Donor	HOMO/LUMO/eV	V_oc/V	J_sc/(mA•cm^－2)	FF/%	PCE/%	Ref.
F-2PDI	PBDB-T	－5.52/－3.76	1.030	11.23	60.4	7.07	[66]
F-2PDI-4F	PBDB-T	－5.55/－3.81	1.000	13.42	66.8	9.05	[66]
anti-PDFC	PM6	－5.57/－3.85	0.970	15.93	81.3	12.56	[67]
anti-PDFC	BTR-Cl	－5.57/－3.84	0.972	12.09	60.2	7.08	[68]
syn-PDFC	BTR-Cl	－5.58/－3.83	1.008	11.09	55.4	6.19	[68]
PDFC-Ph	BTR-Cl	－5.61/－3.93	1.034	2.43	31.8	0.798	[68]
CH8	PM6	－5.64/－3.75	0.889	19.70	53.5	9.37	[69]
4A-DFIC	D18-Cl	－5.72/－4.03	0.905	22.47	77.4	15.76	[70]
DP-BTP	D18	－5.67/－3.92	0.960	22.73	69.1	15.08	[71]
QD-1	PM6	－5.73/－3.80	0.895	27.52	79.0	19.46	[75]
DT-6IC	D18	－5.65/－3.90	0.961	22.31	73.5	15.66	[74]
CH26	PM6	－3.59/－5.28	0.920	22.98	72.7	15.41	[73]

NFAs	Donor	HOMO/LUMO/eV	V_oc/V	J_sc/(mA•cm^－2)	FF/%	PCE/%	Ref.
F-2PDI	PBDB-T	－5.52/－3.76	1.030	11.23	60.4	7.07	[66]
F-2PDI-4F	PBDB-T	－5.55/－3.81	1.000	13.42	66.8	9.05	[66]
anti-PDFC	PM6	－5.57/－3.85	0.970	15.93	81.3	12.56	[67]
anti-PDFC	BTR-Cl	－5.57/－3.84	0.972	12.09	60.2	7.08	[68]
syn-PDFC	BTR-Cl	－5.58/－3.83	1.008	11.09	55.4	6.19	[68]
PDFC-Ph	BTR-Cl	－5.61/－3.93	1.034	2.43	31.8	0.798	[68]
CH8	PM6	－5.64/－3.75	0.889	19.70	53.5	9.37	[69]
4A-DFIC	D18-Cl	－5.72/－4.03	0.905	22.47	77.4	15.76	[70]
DP-BTP	D18	－5.67/－3.92	0.960	22.73	69.1	15.08	[71]
QD-1	PM6	－5.73/－3.80	0.895	27.52	79.0	19.46	[75]
DT-6IC	D18	－5.65/－3.90	0.961	22.31	73.5	15.66	[74]
CH26	PM6	－3.59/－5.28	0.920	22.98	72.7	15.41	[73]

NFAs	Donor	HOMO/LUMO (eV)	V_oc/V	J_sc/(mA•cm^－2)	FF/%	PCE/%	Ref.
SFTTIC	PBDB-T	－5.46/－3.65	0.956	9.28	63.8	5.66	[75]
SFIC-Cl	PBDB-T	－5.85/－4.07	0.920	15.79	69.9	10.16	[78]
SCT-(TID)₄	PTB7-Th	－5.40/－3.93	0.701	1.21	31.9	0.27	[76]
SCT-(TIC)₄	PTB7-Th	－5.45/－4.04	0.780	6.06	69.1	2.79	[76]
SCT-(TFIC)₄	PM6	－5.57/－4.18	0.692	11.49	47.0	3.73	[76]
DSOCT-(TIC)₆	PM6	－5.58/－4.12	0.84	1.82	0.31	0.47	[77]
DSOCT-(TFIC)₆	PM6	－5.67/－4.27	0.78	4.75	0.48	1.39	[77]
GTs	PM6	－5.78/－3.95	0.935	24.66	78.3	18.05	[79]
TYT-S	D18	－5.66/－4.24	0.964	25.18	77.0	18.61	[80]
T-Qx-15Cl	PM6	－5.56/－3.86	0.935	26.90	79.9	20.10	[82]
T-Qx-15F	PM6	－5.54/－3.84	0.946	24.20	75.8	17.30	[82]
T-Qx-12Cl3F	PM6	－5.57/－3.86	0.932	26.30	78.3	19.20	[82]
3BY	PM6	－5.65/－3.80	0.969	23.92	76.6	17.75	[81]
3QY	PM6	－5.67/－3.83	0.951	26.36	76.9	19.27	[81]
SP1-Ph	PM6	－5.74/－3.89	0.951	21.13	59.7	11.99	[83]
SP2-Ph	PM6	－5.78/－3.89	0.945	21.47	56.7	11.51	[83]
SP3-Ph	PM6	－5.73/－3.89	0.937	23.95	71.6	16.07	[83]
SP4-Ph	PM6	－5.74/－3.91	0.926	23.90	72.3	16.10	[83]
SP6-Ph	PM6	－5.71/－3.89	0.913	18.95	51.3	8.87	[83]
TDY-α	PM6	－5.69/－3.92	0.864	26.90	78.0	18.10	[84]
TDY-β	PM6	－5.76/－3.96	0.849	26.10	76.6	17.00	[84]

有机太阳能电池非富勒烯受体的分子结构空间拓扑研究进展

Progress in Molecular Structure Topology of Non-Fullerene Acceptors for Organic Solar Cells

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