Diester-functionalized Thiophene Polymer Donor:Achieving Negative HOMO Offset for High-efficiency Organic Solar Cells

Dou Baolin; Wang Xince; Zhu Xiaodong; Zhang Qi; Gao Jianhong

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Diester-functionalized Thiophene Polymer Donor:Achieving Negative HOMO Offset for High-efficiency Organic Solar Cells

更新时间：2026-08-06

- Diester-functionalized Thiophene Polymer Donor:Achieving Negative HOMO Offset for High-efficiency Organic Solar Cells
- Vol. 18, Pages: 1-9(2026)
- 作者机构：
  
  武汉工程大学材料科学与工程学院，湖北省光电与新能源材料工程技术研究中心,武汉,430205
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Received：03 February 2026，
  
  Accepted：25 February 2026，
  
  Online First：06 August 2026，
  
  Published：2026
- 稿件说明：
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Dou Baolin, Wang Xince, Zhu Xiaodong, et al. Diester-functionalized Thiophene Polymer Donor:Achieving Negative HOMO Offset for High-efficiency Organic Solar Cells[J/OL]. 2026, 181-9.
DOI：

Dou Baolin, Wang Xince, Zhu Xiaodong, et al. Diester-functionalized Thiophene Polymer Donor:Achieving Negative HOMO Offset for High-efficiency Organic Solar Cells[J/OL]. 2026, 181-9. DOI：

摘要

为降低有机太阳能电池（OSC

）成本，本研究设计并合成了一种基于双酯基的简单缺电子单元（2

5-双(5-溴噻唑-2-基)噻吩-3

4-二羧酸双(2-乙基己基)酯，2ETT

-2Br），并将其与易于合成的(4

8-双(5-(2-乙基己基)噻吩-2-基)苯并[1

2-b:4

5-b'

]

二噻吩-2

6-二基)双(三甲基锡烷) （BDT-2Sn）给体单元共聚，成功制备了一种新型的宽带隙聚合物给体材料PBT

T2E。研究表明：该聚合物具有优异的热稳定性、宽的光谱吸收范围和深的HOMO 能级（－5.72

V）。同时，分子骨架内O…S与N…S非共价键作用有效增强了主链平面性和聚集态有序性。因此，基于PBT

T2E与L8-BO共混的器件实现了0.98V的高开路电压（OC），其短路电流密度（SC）和填充因子（FF）分别为12.95 mA/cm2 和 40.99%，最终获得5.20%的能量转换效率（PCE）。上述结果证实，羧酸酯与噻唑仔桥的协同缺电子效应显著降低了HOMO能级，实现了近1V高的OC，然而，给受体材料之间－0.04eV的HOMO能级偏移削弱了电荷分离驱动力，一定程度限制了电荷高效传输。因此，通过分子工程精细调控给体-受体间的能级偏移，实现OC和SC 的最优平衡，是提升器件光伏性能的关键。

Abstract

To reduce the cost of organic solar cells (OSC

)

a simple diester-based electron-deficient unit (2

5-bis(5-bromothiazol-2-yl)thiophene-3

4-dicarboxylic acid bis(2-ethylhexyl) ester

2ETT

-2Br) was designed and synthesized. By copolymeri zing it with the easily synthesized (4

8-bis(5-(2-ethylhexyl)thiophen-2-yl)benzo [1

2-b:4

5-b'

]

dithiophene-2

6-diyl)bis(trimethylstannane) (BDT-2Sn) donor unit

a novel wide-bandgap polymer donor material

PBT

T2E

was successfully prepared. Studies have demonstrated that this polymer exhibits excellent thermal stability

a broad spectral absorption range

and a deep HOMO energy level (5.7

V). Meanwhile

the non-covalent interactions of O…S and N…S within the molecular skeleton effectively enhance the backbone planarity and the ordering of aggregated structures. The device based on the blend of PBTzT2E and L8-BO achieved a high open-circuit voltage ( OC) of 0.98 V

with a short-circuit current density ( SC) of 12.95 mA/ cm2 and a fill factor (FF) of 40.99%

ultimately yielding a power conversion efficiency (PCE) of 5.20%. The above results confirm that the synergistic electron-withdrawing effect of the carboxylate ester and the thiazole 仔-bridge significantly lowers the HOMO energy level

achieving a high OC of nearly 1 V. However

the HOMO energy-level offset of －0.04 eV between the donor and acceptor materials weakens the charge-separation driving force

which to some extent limits efficient charge transport. Therefore

finely regulating the energy-level offset between donor and acceptor through molecular engineering to achieve an optimal balance between OC and SC is the key to enhancing the photovoltaic performance of devices.

关键词

Keywords

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