用于有机太阳能电池共轭聚合物的设计合成及其计算模拟
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摘要
在过去几十年里,聚合物太阳能电池效率得到了飞速的发展。活性层给体材料的发展是促进其发展的主要动力之一,聚合物给体材料对光谱吸收、开路电压、载流子迁移率等方面都有决定性影响。最近几年,含氟材料在聚合物电池中得到了广泛的应用,包括活性层给受体材料和器件缓冲层材料。氟原子因其体积小、强吸电子性等特性而影响聚合物的带隙、能级、偶极矩、光伏器件效率。密度泛函理论(DFT)计算在模拟聚合物结构及其相关性质方面发挥了许多重要的作用。本论文围绕含氟窄带隙共轭聚合物的设计合成及其光伏性能开展了一系列的研究工作；同时,结合理论计算,对所设计的聚合物进行微观层次的结构分析,研究聚合物结构与性质之间的关系。本论文主要内容包括：
1、以含侧链共轭噻吩的苯并二噻吩(TBDT)为给体单元,带无侧链噻吩π桥的氟化苯并噻二唑(fflDTBT)为受体单元,通过Stille偶联合成了一种新的给体(D)-受体(A)共轭聚合物PTBDTffDTBT。D-A共轭聚合物的光伏性能比非氟化类似聚合物得到提高。在没有特殊优化情况下,基于PTBDTffDTBT/PC61BM为活性层的器件在AM1.5G (100mW/cm2)照明条件下获得了4.8%的光电转换效率。二维共轭给体单元TBDT和含氟受体单元ffDTBT同时实现了Jsc(12.17mA/cm2的)和开路电压(0.86V)的增强。
2、在PTBDTffDTBT聚合物上进行结构调整,引入溶解性烷烃侧链和五氟苯封端基分别合成了聚合物PTBDTffDC8TBT和PTBDTffDC8TBT-FB,并将其与无支链类似聚合物PTBDTffDTBT进行了各个性质对比。同时,应用密度泛函理论(DFT)模拟计算的方法对从初始结构PBDTDTBT至(?)PTBDTffEDC8TBT-FB五种聚合物进行了理论分析。聚合物PTBDTffDC8TBT和PTBDTffDC8TBT-FB具有类似的良好热稳定性、宽光谱吸收(带隙为1.68eV)、能级和聚合物链分子排列。与PTBDTffDTBT相比,烷烃链的引入改善了聚合物的溶解度提高了共轭长度,HOMO能级稍微提高而降低了带隙；烷烃链的引入同时增加了聚合物分子链的lamellar堆叠距离,而热处理对三个含氟聚合物的分子链堆积都没有影响。在器件性能上,PTBDTffDC8TBT/PC61BM在1：1最优条件下的光电效率为2.1%,Voc为0.80V,Jsc为8.31mA/cm2, FF为32%；而聚合物PTBDTffDC8TBT-FB/PC61BM在1：1最优条件下的光电转换效率为3.6%,各性能参数分别是Voc为0.82V,Jsc为10.45mA/cm2,FF为42%,短路电流和填充因子的差异是造成两者效率差别大的主要原因。通过DFT对从初始结构BDT、DTBT及其衍生结构、聚合物的模拟计算得出：侧链共轭噻吩扩大了苯并二噻吩的共轭程度；主链上氟原子的引入有助于降低能级,提高偶极矩；增加溶解性烷烃侧链会扩大单体间扭转程度(二面角增加约20°)；特别是端基五氟苯的引入会进一步改变分子链的偶极矩,促进了聚合物活性层中的激子分裂与传输提高了短路电流,从而改善了器件效率。
3、将ffDTBT结构与苯并二噻吩(BDT),3,6-二噻吩-吡咯并[3,4-c]吡咯-1,4-二酮(DPP)合成了双受体三元共聚物PffDTBT-BDT-DPP (1:2:1),聚合物具有很好的溶解性和成膜性,热稳定性。聚合物紫外可见吸收宽至800nm以后,光学带隙为1.46eV；聚合物具有较好的结晶性能,而且热处理可以增加聚合物的结晶性。以PffDTBT-BDT-DPP/PC61BM (1:1)为器件活性层,获得短路电流2.52mA/cm2,开路电压0.73V,填充因子45.3%,低的短路电流致使聚合物只获得0.8%低效率。与D-A交替共聚物PBDTDPP相比,ffDTBT的引入增加了光学带隙,提高了器件的开路电压。
4、以基于咔唑改性的稠环结构6H-phenanthro[1,10,9,8-cdefg]carbazole (PC)为给体单元(D)和4,7-dithien-2-yl-2,1,3-benzothiadiazole (DTBT)为受体单元(A)合成了D-A共轭聚合物PPCDTBT。更大的共轭程度使聚合物具有窄带隙1.77eV,同时保持低HOMO能级。phenanthrocarbazole (PC)的大稠环刚性结构使聚合物几何形状严重的扭化。通过密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)在B3LYP/6-31G (d, p)水平上对聚合物二聚体模型的计算,一个大扭转角是打破聚合物骨干共平面性主要原因,因而影响聚合物的共轭。此外,一个不同的从HOMO-2轨道到更高轨道的跃迁是造成短波长处吸收肩峰的原因。经普通的优化,获得了2.3%的光电转换效率(PCE):开路电压为0.80V,短路电流为7.9mA/cm2.此外,为保持高共轭程度和抑制强烈扭转程度,提出和模拟了naphthocarbazole (NC)和对应的交替共轭聚合物(PNCDTBT),聚合物具有的更高共平面性结构,有助于更好的分子内和分子间作用。
During the past few years, the efficiency of polymer solar cell has been developed dramatically. The polymer materials in active layer was the main driving force to promote the development, which have a significant impact on the spectral absorption, open circuit voltage, carrier mobility and other aspects. Moreover, fluorine-containing material has been widely used in polymer solar cell, including donor/accept materials in active layer and buffer layer. A fluorine atom, which is small with strong electron withdrawing ability, affect the polymer properties in term of band gap, energy levels, the dipole moment and the efficiency of photovoltaic devices. Density functional theory (DFT) calculations play many important roles in simulating the electronic structure and related properties of polymers. A series of research work were carried out on designing, synthesis and photovoltaic properties of fluorinated narrow band gap conjugated polymers. At the same time, combined with theoretical calculations, the structure of polymer, as well as the relation between structure and polymer property were also discussed in the text. The details are given follows:
1. A novel donor-acceptor conjugated polymer containing benzodithiophene with lateral thiophenyl and fluorinated4,7-dithien-2-yl-2,1,3-benzothiadiazole was synthesized by Stille coupling polymerization. The photovoltaic performance of the donor-acceptor polymer was improved as compared to the non-fluorinated donor-acceptor polymer analogue. A power conversion efficiency of4.8%have been achieved in the device based on PTBDTffDTBT/PC61BM under AM1.5G illumination (100mW/cm2) without considerable optimization. Simultaneously enhanced Jsc (12.17mA/cm2) and Voc (0.86V) have also been obtained by fusing two-dimensional conjugated donor unit TBDT and electron-withdrawing fluorinated ffDTBT into the donor-acceptor conjugated polymer.
2. The polymer PTBDTffDCgTBT and PTBDTffDC8TBT-FB were synthesized by introduce alkyl side chains and pentafluorophenyl end group to fomer polymer PTBDTffDTBT. And the properties of the new polymer were compared with similar polymer PTBDTffDTBT. Meanwhile, density functional theory (DFT) was applied in the simulation on the five kinds of polymers from the initial structure PBDTDTBT to PTBDTffDC8TBT-FB. The polymer PTBDTffDC8TBT and PTBDTffDC8TBT-FB have similar good thermal stability, wide spectral absorption (band gap of1.68eV), the molecular levels and the arrangement of the polymer chains. In compared with PTBDTffDTBT, the introduction of alkyl chains resulted in a) improved solubility and increased polymer molecular weight, b) slightly higher HOMO energy level, c) increased the distance of lamellar stacking. While the organization of the three polymers were not susceptible to the heat treatment. The PCE of the device based on PTBDTffDC8TBT/PC6iBM (1:1) under AM1.5G illumination (100mW/cm2) without considerable optimization achieved2.1%with Voc of0.80V, Jsc of8.31mA/cm2and FF of32%, while the PCE of PTBDTffDC8TBT-FB/PC6iBM (1:1) reached3.6%with the Voc of0.82V, Jsc of10.45mA/cm2and FF of42%, the difference between short-circuit current and the fill factor is the primary cause of the difference in efficiency. By AFM analysis, a more appropriate micro-phase separation morphology with phase separation size of about10-20nm was existed in PTBDTffDC8TBT-FB/PC61BM active layer, the surface roughness Sq (root mean square roughness) of which was much small than PTBDTffDCsTBT (0.62nm vs1.43nm). By the DFT calculations from the initial structure BDT, DTBT, the derivative structure of the monomers and the relevant polymers, it was found that:a) two conjugated thiophene side rings really helps to expand the electron delocalization; b) the introduction of fluorine to the backbone help to reduce energy levels and improve dipole moment; c) the alkyl side chains increase the torsion degree between monomers (dihedral angle increased approximately20°); d) especially that the introduction of pentafluorophenyl end group further change the dipole moment of the molecular chain, which promote exciton split and transport in the active layer, consequently increased the short circuit current and the device efficiency.
3. The structure ffDTBT was polymerized with benzodithiophene (BDT) and diketopyrrolo[3,4-c]pyrrole (DPP) to synthesized dual receptor polymer PffDTBT-BDT-DPP (1:2:1). The polymer has good solubility, film-forming property and thermal stability. The UV-visible absorption of polymer broaden to800nm with optical band gap of1.46eV. Polymer has good crystallinity which sensitive to heat treatment may increase the crystallinity. The device PffDTBT-BDT-DPP/PC61BM (1:1) as active layer to obtain short-circuit current of 2.52mA/cm2, the open circuit voltage of0.73V, the fill factor of45.3%, a low short-circuit current is the main reason to obtained of0.8%resulting in a polymer. Compared to the counterpart D-A alternating copolymer PBDTDPP, the introduction of ffDTBT increased the optical bandgap improved the open circuit voltage of the device.
4. A new conjugated polymer containing6H-phenanthro[1,10,9,8-cdefg]carbazole (PC) and4,7-dithien-2-yl-2,1,3-benzothiadiazole (DTBT) units, so as called PPCDTBT, is synthesized based on the further modification of carbazole moieties for poly[N-9''-hepta-decanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)](PCDTBT). The resulted polymer exhibits narrow band gap with1.77eV resulting from the broader conjugation, while maintaining low-lying HOMO energy level. The polymer geometry is severely transformed by the large fused block phenanthrocarbazole (PC). Through the density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculation at the B3LYP/6-31G(d,p) level on the polymer dimer models, a big torsion angle is the main reason for breaking the backbone coplanarity, consequently the conjugation and organization. Moreover, a different transition from the HOMO-2orbital is responsible for the absorption shoulder at short wavelength. After ordinary optimization, the best power conversion efficiency (PCE) of2.3%is achieved with preferable Voc of0.80V and Jsc of7.9mA/cm2. Additionally, for holding extended conjugation from fused carbazole-like unit and suppressing the strong torsion, naphthocarbazole (NC) and counterpart alternative polymer of NC and DTBT (PNCDTBT) are proposed and simulated, which would be more planar for better intra-and inter-molecular interactions.
1、以含侧链共轭噻吩的苯并二噻吩(TBDT)为给体单元,带无侧链噻吩π桥的氟化苯并噻二唑(fflDTBT)为受体单元,通过Stille偶联合成了一种新的给体(D)-受体(A)共轭聚合物PTBDTffDTBT。D-A共轭聚合物的光伏性能比非氟化类似聚合物得到提高。在没有特殊优化情况下,基于PTBDTffDTBT/PC61BM为活性层的器件在AM1.5G (100mW/cm2)照明条件下获得了4.8%的光电转换效率。二维共轭给体单元TBDT和含氟受体单元ffDTBT同时实现了Jsc(12.17mA/cm2的)和开路电压(0.86V)的增强。
2、在PTBDTffDTBT聚合物上进行结构调整,引入溶解性烷烃侧链和五氟苯封端基分别合成了聚合物PTBDTffDC8TBT和PTBDTffDC8TBT-FB,并将其与无支链类似聚合物PTBDTffDTBT进行了各个性质对比。同时,应用密度泛函理论(DFT)模拟计算的方法对从初始结构PBDTDTBT至(?)PTBDTffEDC8TBT-FB五种聚合物进行了理论分析。聚合物PTBDTffDC8TBT和PTBDTffDC8TBT-FB具有类似的良好热稳定性、宽光谱吸收(带隙为1.68eV)、能级和聚合物链分子排列。与PTBDTffDTBT相比,烷烃链的引入改善了聚合物的溶解度提高了共轭长度,HOMO能级稍微提高而降低了带隙；烷烃链的引入同时增加了聚合物分子链的lamellar堆叠距离,而热处理对三个含氟聚合物的分子链堆积都没有影响。在器件性能上,PTBDTffDC8TBT/PC61BM在1：1最优条件下的光电效率为2.1%,Voc为0.80V,Jsc为8.31mA/cm2, FF为32%；而聚合物PTBDTffDC8TBT-FB/PC61BM在1：1最优条件下的光电转换效率为3.6%,各性能参数分别是Voc为0.82V,Jsc为10.45mA/cm2,FF为42%,短路电流和填充因子的差异是造成两者效率差别大的主要原因。通过DFT对从初始结构BDT、DTBT及其衍生结构、聚合物的模拟计算得出：侧链共轭噻吩扩大了苯并二噻吩的共轭程度；主链上氟原子的引入有助于降低能级,提高偶极矩；增加溶解性烷烃侧链会扩大单体间扭转程度(二面角增加约20°)；特别是端基五氟苯的引入会进一步改变分子链的偶极矩,促进了聚合物活性层中的激子分裂与传输提高了短路电流,从而改善了器件效率。
3、将ffDTBT结构与苯并二噻吩(BDT),3,6-二噻吩-吡咯并[3,4-c]吡咯-1,4-二酮(DPP)合成了双受体三元共聚物PffDTBT-BDT-DPP (1:2:1),聚合物具有很好的溶解性和成膜性,热稳定性。聚合物紫外可见吸收宽至800nm以后,光学带隙为1.46eV；聚合物具有较好的结晶性能,而且热处理可以增加聚合物的结晶性。以PffDTBT-BDT-DPP/PC61BM (1:1)为器件活性层,获得短路电流2.52mA/cm2,开路电压0.73V,填充因子45.3%,低的短路电流致使聚合物只获得0.8%低效率。与D-A交替共聚物PBDTDPP相比,ffDTBT的引入增加了光学带隙,提高了器件的开路电压。
4、以基于咔唑改性的稠环结构6H-phenanthro[1,10,9,8-cdefg]carbazole (PC)为给体单元(D)和4,7-dithien-2-yl-2,1,3-benzothiadiazole (DTBT)为受体单元(A)合成了D-A共轭聚合物PPCDTBT。更大的共轭程度使聚合物具有窄带隙1.77eV,同时保持低HOMO能级。phenanthrocarbazole (PC)的大稠环刚性结构使聚合物几何形状严重的扭化。通过密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)在B3LYP/6-31G (d, p)水平上对聚合物二聚体模型的计算,一个大扭转角是打破聚合物骨干共平面性主要原因,因而影响聚合物的共轭。此外,一个不同的从HOMO-2轨道到更高轨道的跃迁是造成短波长处吸收肩峰的原因。经普通的优化,获得了2.3%的光电转换效率(PCE):开路电压为0.80V,短路电流为7.9mA/cm2.此外,为保持高共轭程度和抑制强烈扭转程度,提出和模拟了naphthocarbazole (NC)和对应的交替共轭聚合物(PNCDTBT),聚合物具有的更高共平面性结构,有助于更好的分子内和分子间作用。
During the past few years, the efficiency of polymer solar cell has been developed dramatically. The polymer materials in active layer was the main driving force to promote the development, which have a significant impact on the spectral absorption, open circuit voltage, carrier mobility and other aspects. Moreover, fluorine-containing material has been widely used in polymer solar cell, including donor/accept materials in active layer and buffer layer. A fluorine atom, which is small with strong electron withdrawing ability, affect the polymer properties in term of band gap, energy levels, the dipole moment and the efficiency of photovoltaic devices. Density functional theory (DFT) calculations play many important roles in simulating the electronic structure and related properties of polymers. A series of research work were carried out on designing, synthesis and photovoltaic properties of fluorinated narrow band gap conjugated polymers. At the same time, combined with theoretical calculations, the structure of polymer, as well as the relation between structure and polymer property were also discussed in the text. The details are given follows:
1. A novel donor-acceptor conjugated polymer containing benzodithiophene with lateral thiophenyl and fluorinated4,7-dithien-2-yl-2,1,3-benzothiadiazole was synthesized by Stille coupling polymerization. The photovoltaic performance of the donor-acceptor polymer was improved as compared to the non-fluorinated donor-acceptor polymer analogue. A power conversion efficiency of4.8%have been achieved in the device based on PTBDTffDTBT/PC61BM under AM1.5G illumination (100mW/cm2) without considerable optimization. Simultaneously enhanced Jsc (12.17mA/cm2) and Voc (0.86V) have also been obtained by fusing two-dimensional conjugated donor unit TBDT and electron-withdrawing fluorinated ffDTBT into the donor-acceptor conjugated polymer.
2. The polymer PTBDTffDCgTBT and PTBDTffDC8TBT-FB were synthesized by introduce alkyl side chains and pentafluorophenyl end group to fomer polymer PTBDTffDTBT. And the properties of the new polymer were compared with similar polymer PTBDTffDTBT. Meanwhile, density functional theory (DFT) was applied in the simulation on the five kinds of polymers from the initial structure PBDTDTBT to PTBDTffDC8TBT-FB. The polymer PTBDTffDC8TBT and PTBDTffDC8TBT-FB have similar good thermal stability, wide spectral absorption (band gap of1.68eV), the molecular levels and the arrangement of the polymer chains. In compared with PTBDTffDTBT, the introduction of alkyl chains resulted in a) improved solubility and increased polymer molecular weight, b) slightly higher HOMO energy level, c) increased the distance of lamellar stacking. While the organization of the three polymers were not susceptible to the heat treatment. The PCE of the device based on PTBDTffDC8TBT/PC6iBM (1:1) under AM1.5G illumination (100mW/cm2) without considerable optimization achieved2.1%with Voc of0.80V, Jsc of8.31mA/cm2and FF of32%, while the PCE of PTBDTffDC8TBT-FB/PC6iBM (1:1) reached3.6%with the Voc of0.82V, Jsc of10.45mA/cm2and FF of42%, the difference between short-circuit current and the fill factor is the primary cause of the difference in efficiency. By AFM analysis, a more appropriate micro-phase separation morphology with phase separation size of about10-20nm was existed in PTBDTffDC8TBT-FB/PC61BM active layer, the surface roughness Sq (root mean square roughness) of which was much small than PTBDTffDCsTBT (0.62nm vs1.43nm). By the DFT calculations from the initial structure BDT, DTBT, the derivative structure of the monomers and the relevant polymers, it was found that:a) two conjugated thiophene side rings really helps to expand the electron delocalization; b) the introduction of fluorine to the backbone help to reduce energy levels and improve dipole moment; c) the alkyl side chains increase the torsion degree between monomers (dihedral angle increased approximately20°); d) especially that the introduction of pentafluorophenyl end group further change the dipole moment of the molecular chain, which promote exciton split and transport in the active layer, consequently increased the short circuit current and the device efficiency.
3. The structure ffDTBT was polymerized with benzodithiophene (BDT) and diketopyrrolo[3,4-c]pyrrole (DPP) to synthesized dual receptor polymer PffDTBT-BDT-DPP (1:2:1). The polymer has good solubility, film-forming property and thermal stability. The UV-visible absorption of polymer broaden to800nm with optical band gap of1.46eV. Polymer has good crystallinity which sensitive to heat treatment may increase the crystallinity. The device PffDTBT-BDT-DPP/PC61BM (1:1) as active layer to obtain short-circuit current of 2.52mA/cm2, the open circuit voltage of0.73V, the fill factor of45.3%, a low short-circuit current is the main reason to obtained of0.8%resulting in a polymer. Compared to the counterpart D-A alternating copolymer PBDTDPP, the introduction of ffDTBT increased the optical bandgap improved the open circuit voltage of the device.
4. A new conjugated polymer containing6H-phenanthro[1,10,9,8-cdefg]carbazole (PC) and4,7-dithien-2-yl-2,1,3-benzothiadiazole (DTBT) units, so as called PPCDTBT, is synthesized based on the further modification of carbazole moieties for poly[N-9''-hepta-decanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)](PCDTBT). The resulted polymer exhibits narrow band gap with1.77eV resulting from the broader conjugation, while maintaining low-lying HOMO energy level. The polymer geometry is severely transformed by the large fused block phenanthrocarbazole (PC). Through the density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculation at the B3LYP/6-31G(d,p) level on the polymer dimer models, a big torsion angle is the main reason for breaking the backbone coplanarity, consequently the conjugation and organization. Moreover, a different transition from the HOMO-2orbital is responsible for the absorption shoulder at short wavelength. After ordinary optimization, the best power conversion efficiency (PCE) of2.3%is achieved with preferable Voc of0.80V and Jsc of7.9mA/cm2. Additionally, for holding extended conjugation from fused carbazole-like unit and suppressing the strong torsion, naphthocarbazole (NC) and counterpart alternative polymer of NC and DTBT (PNCDTBT) are proposed and simulated, which would be more planar for better intra-and inter-molecular interactions.
引文
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