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A comprehensive study: Theoretical and experimental investigation of heteroatom and substituent effects on frontier orbitals and polymer solar cell performances
Journal of Polymer Science ( IF 3.9 ) Pub Date : 2020-09-07 , DOI: 10.1002/pol.20200513 Sevki Can Cevher 1 , Gonul Hizalan 2 , Eda Alemdar Yilmaz 1 , Duygu Cevher 3 , Yasemin Udum Arslan 4 , Levent Toppare 1, 2, 3, 5 , Erol Yıldırım 1, 3, 6 , Ali Cirpan 1, 2, 3, 6
Journal of Polymer Science ( IF 3.9 ) Pub Date : 2020-09-07 , DOI: 10.1002/pol.20200513 Sevki Can Cevher 1 , Gonul Hizalan 2 , Eda Alemdar Yilmaz 1 , Duygu Cevher 3 , Yasemin Udum Arslan 4 , Levent Toppare 1, 2, 3, 5 , Erol Yıldırım 1, 3, 6 , Ali Cirpan 1, 2, 3, 6
Affiliation
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Benzochalcogendiazole derivatives are incorporated with thieno[3,4‐c]pyrrole‐4,6‐dione (TPD) acceptor and 4,8‐diethoxybenzo[1,2‐b:4,5‐b′]dithiophene donor to synthesize tree‐component random copolymers. Four different copolymers are synthesized and their electronic, optical and photovoltaic properties are compared. Comparisons are aligned in the course of two different strategies, which are the replacement of benzochalcogendiazole moiety and the modification of side group on benzothiadiazole. Theoretical calculations by comparing the HOMO‐LUMO levels, band gaps and other electronic descriptors of pristine and 2 + 2 two acceptor‐based copolymers are investigated. Random copolymer bearing benzoxadiazole moiety, PO exhibits the highest photovoltaic performance of 8.29% with a Jsc of 14.96 mA cm−2, Voc of 0.87 V, fill factor (FF) of 63.70%. PF possesses the highest Voc with a value of 0.88 V, Jsc of 14.40 mA cm−2, power conversion efficiency (PCE) of 7.32% with 58% FF. PS exhibits average feature with Jsc 11.82 mA cm−2, Voc 0.80 V, FF 50%, and 4.72% PCE. Lowest performing selenadiazole containing random copolymer (PSe) copolymer exhibits maximum PCE as 3.65%. These results demonstrate the promising effectiveness of benzoxadiazole selection as an alternative acceptor unit and F atom substitution for the design of (A1‐D)‐(A2‐D) type random copolymers for organic solar cells.
中文翻译：
全面研究：杂原子和取代基对前沿轨道和聚合物太阳能电池性能的理论和实验研究
苯并al庚二唑衍生物与噻吩并[3,4- c ]吡咯-4,6-二酮（TPD）受体和4,8-二乙氧基苯并[1,2- b：4,5- b']二噻吩供体合成树状无规共聚物。合成了四种不同的共聚物，并比较了它们的电子，光学和光伏性能。比较是在两种不同策略的过程中进行的，即替换苯并硫属元素二唑部分和修饰苯并噻二唑上的侧基。通过比较原始和2 + 2两种基于受体的共聚物的HOMO-LUMO水平，带隙和其他电子特征进行理论计算，并进行了研究。带有苯并恶二唑部分的无规共聚物，PO的光伏性能最高，为8.29％，J sc为14.96 mA cm -2，V oc为0.87 V，填充系数（FF）为63.70％。PF拥有最高V oc的值为0.88 V，J sc为14.40 mA cm -2，功率转换效率（PCE）为7.32％，FF为58％。PS的平均特征为J sc为11.82 mA cm -2，V oc为0.80 V，FF为50％，PCE为4.72％。最低性能的含硒代二唑的无规共聚物（PSe）共聚物的最大PCE为3.65％。这些结果证明了苯并二唑选择作为有机受体的替代受体单元和F原子替代物对于设计（A1-D）-（A2-D）型无规共聚物的有效性。
更新日期：2020-10-02
中文翻译：
全面研究：杂原子和取代基对前沿轨道和聚合物太阳能电池性能的理论和实验研究
苯并al庚二唑衍生物与噻吩并[3,4- c ]吡咯-4,6-二酮（TPD）受体和4,8-二乙氧基苯并[1,2- b：4,5- b']二噻吩供体合成树状无规共聚物。合成了四种不同的共聚物，并比较了它们的电子，光学和光伏性能。比较是在两种不同策略的过程中进行的，即替换苯并硫属元素二唑部分和修饰苯并噻二唑上的侧基。通过比较原始和2 + 2两种基于受体的共聚物的HOMO-LUMO水平，带隙和其他电子特征进行理论计算，并进行了研究。带有苯并恶二唑部分的无规共聚物，PO的光伏性能最高，为8.29％，J sc为14.96 mA cm -2，V oc为0.87 V，填充系数（FF）为63.70％。PF拥有最高V oc的值为0.88 V，J sc为14.40 mA cm -2，功率转换效率（PCE）为7.32％，FF为58％。PS的平均特征为J sc为11.82 mA cm -2，V oc为0.80 V，FF为50％，PCE为4.72％。最低性能的含硒代二唑的无规共聚物（PSe）共聚物的最大PCE为3.65％。这些结果证明了苯并二唑选择作为有机受体的替代受体单元和F原子替代物对于设计（A1-D）-（A2-D）型无规共聚物的有效性。
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