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Molecular design for low-cost organic photovoltaic materials

Nature Reviews Materials volume 10, pages 404–424 (2025)Cite this article

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Abstract

The development of low-cost and high-performance organic photovoltaic (OPV) materials is currently a major focus of research in the OPV field because the material costs of state-of-the-art OPV cells are prohibitive for industrialization. When analysing state-of-the-art OPV materials, including polymer electron donors and small-molecule electron acceptors, the main prerequisites for high photovoltaic performance, including optoelectronic and morphological properties, are quite clear. However, low-cost materials, consisting of simpler building blocks with fewer chemical substitution positions, present challenges in simultaneously obtaining desirable optoelectronic and morphological properties. In this Review, we first summarize key factors in the molecular design of high-performance OPV materials. Subsequently, we discuss research progress and challenges faced in the molecular design of low-cost materials. Finally, we outline key thoughts and insights related to the molecular design of future low-cost OPV materials with a focus on efficiency and stability.

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Fig. 1: Molecular structure and aggregation effects of BDT-polymer donors.
Fig. 2: Molecular structures and characteristics of small-molecule acceptors.
Fig. 3: Molecular structure of low-cost polymer donor materials.
Fig. 4: Molecular structure of non-fused acceptors.
Fig. 5: Materials-only cost calculation results of commonly used structural units in organic photovoltaic materials.
Fig. 6: Materials-only cost calculation results of some typical organic photovoltaic materials and bulk heterojunction layers.

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Acknowledgements

J.H. acknowledges the financial support from Strategic Priority Research Program of the Chinese Academy of Sciences (XDB0520102) and the National Natural Science Foundation of China (52120105005). S.Z. acknowledges the National Natural Science Foundation of China (22075017).

Author information

Authors and Affiliations

  1. State Key Laboratory of Polymer Physics and Chemistry, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing, P.R. China

    Ni Yang  (杨霓), Shaoqing Zhang  (张少青), Yong Cui  (崔勇), Jianqiu Wang  (王建邱), Shuohan Cheng  (程铄涵) & Jianhui Hou  (侯剑辉)

  2. University of Chinese Academy of Sciences, Beijing, P.R. China

    Ni Yang  (杨霓), Shuohan Cheng  (程铄涵) & Jianhui Hou  (侯剑辉)

  3. School of Chemistry and Biology Engineering, University of Science and Technology Beijing, Beijing, P.R. China

    Shaoqing Zhang  (张少青) & Jianhui Hou  (侯剑辉)

Authors
  1. Ni Yang  (杨霓)
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  2. Shaoqing Zhang  (张少青)
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  3. Yong Cui  (崔勇)
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  4. Jianqiu Wang  (王建邱)
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  5. Shuohan Cheng  (程铄涵)
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  6. Jianhui Hou  (侯剑辉)
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Contributions

J.H. and S.Z. conceived the theme of this manuscript. N.Y. conducted research and summarized data for this manuscript. This manuscript was mainly written and edited by J.H., S.Z. and N.Y., and all the authors discussed the results and commented on the manuscript.

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Correspondence to Shaoqing Zhang  (张少青) or Jianhui Hou  (侯剑辉).

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Nature Reviews Materials thanks Yanming Sun and the other, anonymous, reviewer(s) for their contribution to the peer review of this work.

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Supplementary information

Glossary

2BTh-2F

2,2′-((2Z,2′Z)-((3′,6′-bis(bis(4-butylphenyl)amino)-6,6″-dioctyl-[2,2′:5′,2″-terthieno[3,2-b]thiophene]-5,5″-diyl)bis(methaneylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

A4T-16

2,2′-((2Z,2′Z)-((3,3″′-bis(2-ethylhexyl)-3″,4′-bis(2,4,6-triisopropylphenyl)-[2,2′:5′,2″:5″,2″′-quaterthiophene]-5,5″′-diyl)bis(methaneylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

A4T-32

2,2′-((2Z,2′Z)-((3,3″′-bis(2-ethylhexyl)-3″,4′-bis(4-(4-methoxybutoxy)-2,6-dimethylphenyl)-[2,2′:5′,2″:5″,2″′-quaterthiophene]-5,5″′-diyl)bis(methaneylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

BTP-4Cl

2,2′-((2Z,2′Z)-((12,13-bis(2-ethylhexyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2″,3″:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methaneylylidene))bis(5,6-dichloro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

BTP-eC9-2Cl

2,2′-((2Z,2′Z)-((12,13-bis(2-butyloctyl)-3,9-dinonyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2″,3″:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methaneylylidene))bis(3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

BTP-eC9-4Cl

2,2′-((2Z,2′Z)-((12,13-bis(2-butyloctyl)-3,9-dinonyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2″,3″:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methaneylylidene))bis(5,6-dichloro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

BTP-eC9-4F

2,2′-((2Z,2′Z)-((12,13-bis(2-butyloctyl)-3,9-dinonyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2″,3″:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methaneylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

D18

Poly[(2,6-(4,8-bis(5-(2-ethylhexyl-3-fluoro)thiophen-2-yl)-benzo[1,2-b:4,5-b′]dithiophene))-alt-5,5′-(5,8-bis(4-(2-butyloctyl)thiophen-2-yl)dithieno[3′,2′:3,4;2″,3″:5,6]benzo[1,2-c][1,2,5]thiadiazole)].

DF-PCIC

2,2′-((2Z,2′Z)-(((2,5-difluoro-1,4-phenylene)bis(4,4-bis(2ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b′]dithiophene-6,2-diyl))bis(methanylylidene))bis(3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

DOC2C6-2F

2,2′-((2Z,2′Z)-(((2-((2-ethylhexyl)oxy)-5-((heptan-3-yloxy)methyl)-1,4-phenylene)bis(4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b′]dithiophene-6,2-diyl))bis(methaneylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

IT-4F

2-{2-[(Z)-(8-{[(2Z)-1-(dicyanomethylidene)-5,6-difluoro-3-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-6,6,12,12-tetrakis(4-hexylphenyl)-6,12-dihydrothieno[2″″,3″″:4″′,5″′]thieno[2″′,3″′:3″,4″]cyclopenta[2″,1″:5′,6′]indeno[1′,2′:2,3]thieno[4,5-b]thiophen-2-yl)methylidene]-5,6-difluoro-3-oxo-2,3-dihydro-1H-indenylidene}propanedinitrile.

ITIC

2-{2-[(Z)-(8-{[(2Z)-1-(dicyanomethylidene)-3-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-6,6,12,12-tetrakis(4-hexylphenyl)-6,12-dihydrothieno[2″″,3″″:4″′,5″‘]thieno[2″′,3″′:3″,4″]cyclopenta[2″,1″:5′,6′]indeno[1′,2′:2,3]thieno[4,5-b]thiophen-2-yl)methylidene]-3-oxo-2,3-dihydro-1H-indenylidene}propanedinitrile.

ITOC6-4F

2-{2-[(Z)-(8-{[(2Z)-1-(dicyanomethylidene)-5,6-difluoro-3-oxo-2,3-dihydro-1H-inden-2-ylidenemethyl}-3,9-bis(hexyloxidanyl)-6,6,12,12-tetrakis(4-hexylphenyl)-6,12-dihydrothieno[2″″,3″″:4″′,5″′]thieno[2″′,3″′:3″,4″]cyclopenta[2″,1″:5′,6′]indeno[1′,2′:2,3]thieno[4,5-b]thiophen-2-yl)methylidene]-5,6-difluoro-3-oxo-2,3-dihydro-1H-indenylidene}propanedinitrile.

L8-BO

2,2′-((2Z,2′Z)-((3,9-bis(2-butyloctyl)-12,13-bis(2-ethylhexyl)-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2″,3″:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methaneylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

o-4TBC-2F

2,2′-((2Z,2′Z)-((3″,4′-bis(2,6-dimethoxyphenyl)-[2,2′:5′,2″:5″,2″′-quaterthiophene]-5,5″′-diyl)bis(methaneylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

P3HT

Poly(3-hexylthiophene-2,5-diyl).

P4T2F-HD

Poly(3,3′-dihexyldecyl-4″,4″′-difluoro[2,2′:5′,2″:5′′,2′′′-quaterthiophene]-5,5′′′-diyl).

P5T-2F

Poly[(5,5′-(1,3-bis(2-octyldodecyl)-5,7-di(thiophen-2-yl)-4H,8H-benzo[1,2-c:4,5-c′]dithiophene-4,8-dione))-alt-(5,5′-(3,3′-difluoro-2,2′-bithiophene))].

P5TCN-2F

Poly[5,5″-(4,4″-bis(2-octyldodecyl)-[2,2′:5′,2″-terthiophene]-3′-carbonitrile)-alt-(3,3′-difluoro-2,2′-bithiophene)].

PBDB-T

Poly[(2,6-(4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)-benzo[1,2-b:4,5-b′]dithiophene))-alt-(5,5-(1′,3′-di-2-thienyl-5′,7′-bis(2-ethylhexyl)benzo[1′,2′-c:4′,5′-c′]dithiophene-4,8-dione))].

PBDB-TCl

Poly[(2,6-(4,8-bis(5-(2-ethylhexyl-3-chloro)thiophen-2-yl)-benzo[1,2-b:4,5-b′]dithiophene))-alt-(5,5-(1′,3′-di-2-thienyl-5′,7′-bis(2-ethylhexyl)benzo[1′,2′-c:4′,5′-c′]dithiophene-4,8-dione))].

PBDB-TF

Poly[(2,6-(4,8-bis(5-(2-ethylhexyl-3-fluoro)thiophen-2-yl)-benzo[1,2-b:4,5-b′]dithiophene))-alt-(5,5-(1′,3′-di-2-thienyl-5′,7′-bis(2-ethylhexyl)benzo[1′,2′-c:4′,5′-c′]dithiophene-4,8-dione))].

PBQx-TF

Poly[(2,6-(4,8-bis(5-(2-ethylhexyl-3-fluoro)thiophen-2-yl)-benzo[1,2-b:4,5-b′]dithiophene))-alt-5,5′-(6,9-bis(4-(2-butyloctyl)thiophen-2-yl)dithieno[3,2-f:2′,3′-h]quinoxaline)].

PDCBT

Poly[5,5′-bis(2-butyloctyl)-(2,2′-bithiophene)-4,4′-dicarboxylate-alt-5,5′-2,2′-bithiophene].

PDCBT-2F

Poly[5,5′-bis(2-hexyldecyl)-(2,2′-bithiophene)-4,4′-dicarboxylate-alt-5,5′-(3,3′-difluoro-2,2′-bithiophene)].

Ph-IC

2,2′-((2Z,2′Z)-(((2,5-bis((2-hexyldecyl)oxy)-1,4-phenylene)bis(thiophene-5,2-diyl))bis(methaneylylidene))bis(3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

PPz-T

Poly[(2,5-bis(3-(3-butylnonyl)thiophen-2-yl)pyrazine)-alt-(thiophene)].

PTIC

2,2′-((2Z,2′Z)-(((2,5-bis((2-hexyldecyl)oxy)-1,4-phenylene)bis(3-hexylthiophene-5,2-diyl))bis(methaneylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

PTO2

Poly[(2,6-(4,8-bis(5-(2-ethylhexyl-3-fluoro)thiophen-2-yl)-benzo[1,2-b:4,5-b′]dithiophene))-alt-(2,2-ethyl-3(or4)-carboxylate-thiophene)].

PTQ10

Poly[[6,7-difluoro[(2-hexyldecyl)oxy]-5,8-quinoxalinediyl]-2,5-thiophenediyl].

PTVT-BT

Poly[(bis(2-hexyldecyl)-2,2′-(ethene-1,2-diyl)(E)-bis(thiophene-3-carboxylate))-alt-(5,5′-bithiophene)].

PTVT-T

Poly(bis(2-butyloctyl) [2,2′:5′,2″-terthiophene]4,4″-dicarboxylate-5,5′-diyl-vinylene).

TBT-26

2-((Z)-2-((5-(4-(5-(((Z)-1-(dicyanomethylene)-5,6-difluoro-3-oxo-1,3-dihydro-2H-inden-2-ylidene)methyl)-3-(heptan-3-yloxy)thiophen-2-yl)-2,5-bis(heptan-4-yloxy)phenyl)-4-(heptan-4-yloxy)thiophen-2-yl)methylene)-5,6-difluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile.

TQ1

Poly[[2,3-bis(3-octyloxyphenyl)-5,8-quinoxalinediyl]-2,5-thiophenediyl].

Y6

2,2′-((2Z,2′Z)-((12,13-bis(2-ethylhexyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2″,3″:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methaneylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile.

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Yang, N., Zhang, S., Cui, Y. et al. Molecular design for low-cost organic photovoltaic materials. Nat Rev Mater 10, 404–424 (2025). https://doi.org/10.1038/s41578-025-00792-4

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