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All-Polymer Solar Cells: Impact of the Length of the Branched Alkyl Side Chains on the Polymer Acceptors on the Interchain Packing and Electronic Properties in Amorphous Blends
Chemistry of Materials ( IF 7.2 ) Pub Date : 2019-07-30 00:00:00 , DOI: 10.1021/acs.chemmater.9b02284
Tonghui Wang 1 , Veaceslav Coropceanu 1 , Jean-Luc Brédas 1
Chemistry of Materials ( IF 7.2 ) Pub Date : 2019-07-30 00:00:00 , DOI: 10.1021/acs.chemmater.9b02284
Tonghui Wang 1 , Veaceslav Coropceanu 1 , Jean-Luc Brédas 1
Affiliation
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All-polymer solar cells are attracting increasing attention because polymer acceptors present specific advantages, especially over fullerene derivatives. The length of the branched alkyl side chains on the polymer acceptors has been reported to have different impacts in the crystalline versus amorphous domains of donor/acceptor blends. Given that amorphous domains are difficult to characterize experimentally, here, molecular dynamics simulations are combined with density functional theory calculations to examine at the molecular scale the role that the side-chain length plays on the interchain packing and electronic properties. As representative examples, blends of the poly[4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b;4,5-b′]dithiophene-2,6-diyl-alt-(4-(2-ethylhexyl)-3-fluorothieno[3,4-b]thiophene)-2-carboxylate-2-6-diyl)] (PCE10) donor with the poly(thieno[3,4-c]1-dione-alt-3,4-difluorothiophene) (PTPD[2F]T) acceptor are discussed; two different branched side chains on the thieno[3,4-c]pyrrole-4,6-dione (TPD) moieties of the acceptor polymer are considered, that is, 2-hexyldecyl and 2-decyltetradecyl. Increasing the side-chain length is found to decrease the PTPD[2F]T backbone planarity and importantly to bring a higher extent of interactions between the side chains and their own TPD moieties, which plays a critical role in determining the interchain packings. The nature of these packings are then correlated with the following: (i) the electron-transfer rates between neighboring PTPD[2F]T chains; (ii) the energetic distribution of the interfacial charge-transfer states; and (iii) the nonradiative recombination processes from the charge-transfer states to the ground state and the associated voltage losses. Overall, our findings point to a higher electron mobility and a lower nonradiative voltage loss in the PCE10/PTPD[2F]T blends where the polymer acceptor has shorter side chains.
中文翻译：
全聚合物太阳能电池：支链烷基侧链长度对聚合物受体对无定形共混物中链间堆积和电子性能的影响
全聚合物太阳能电池正受到越来越多的关注，因为聚合物受体具有特定的优势，尤其是相对于富勒烯衍生物而言。据报道，在聚合物受体上的支链烷基侧链的长度对供体/受体共混物的结晶域和无定形域具有不同的影响。考虑到非晶域难以通过实验表征，在此，将分子动力学模拟与密度泛函理论计算相结合，以在分子尺度上检验侧链长度在链间堆积和电子性质中的作用。作为代表性实例，聚[4,8-双（5-（2-（乙基乙基己基）噻吩-2-基）苯并[1,2- b ; 4,5 - b ']二噻吩-2,6-二基的混合物- ALT-（4-（2-乙基己基）-3-氟噻吩并[3,4- b ]噻吩-2-羧酸酯-2-6-二基）]（PCE10）供体，并带有聚（噻吩并[3,4- c ] 1-dione- ALT -3,4- difluorothiophene）（PTP-D [2F] T）受体进行了讨论; Thieno [3,4- c上的两个不同的分支侧链考虑受体聚合物的]吡咯-4，6-二酮（TPD）部分，即2-己基癸基和2-癸基十四烷基。发现增加侧链长度会降低PTPD [2F] T骨架的平面度，并重要地带来侧链与其自身TPD部分之间更高程度的相互作用，这在确定链间堆积方面起着至关重要的作用。这些填充物的性质随后与以下相关：（i）相邻PTPD [2F] T链之间的电子转移速率；（ii）界面电荷转移状态的能量分布；（iii）从电荷转移态到基态的非辐射复合过程以及相关的电压损耗。全面的，
更新日期：2019-07-30
中文翻译：
全聚合物太阳能电池：支链烷基侧链长度对聚合物受体对无定形共混物中链间堆积和电子性能的影响
全聚合物太阳能电池正受到越来越多的关注，因为聚合物受体具有特定的优势，尤其是相对于富勒烯衍生物而言。据报道，在聚合物受体上的支链烷基侧链的长度对供体/受体共混物的结晶域和无定形域具有不同的影响。考虑到非晶域难以通过实验表征，在此，将分子动力学模拟与密度泛函理论计算相结合，以在分子尺度上检验侧链长度在链间堆积和电子性质中的作用。作为代表性实例，聚[4,8-双（5-（2-（乙基乙基己基）噻吩-2-基）苯并[1,2- b ; 4,5 - b ']二噻吩-2,6-二基的混合物- ALT-（4-（2-乙基己基）-3-氟噻吩并[3,4- b ]噻吩-2-羧酸酯-2-6-二基）]（PCE10）供体，并带有聚（噻吩并[3,4- c ] 1-dione- ALT -3,4- difluorothiophene）（PTP-D [2F] T）受体进行了讨论; Thieno [3,4- c上的两个不同的分支侧链考虑受体聚合物的]吡咯-4，6-二酮（TPD）部分，即2-己基癸基和2-癸基十四烷基。发现增加侧链长度会降低PTPD [2F] T骨架的平面度，并重要地带来侧链与其自身TPD部分之间更高程度的相互作用，这在确定链间堆积方面起着至关重要的作用。这些填充物的性质随后与以下相关：（i）相邻PTPD [2F] T链之间的电子转移速率；（ii）界面电荷转移状态的能量分布；（iii）从电荷转移态到基态的非辐射复合过程以及相关的电压损耗。全面的，
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