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A comprehensive study: Theoretical and experimental investigation of heteroatom and substituent effects on frontier orbitals and polymer solar cell performances
Author(s) -
Cevher Sevki Can,
Hizalan Gonul,
Alemdar Yilmaz Eda,
Cevher Duygu,
Udum Arslan Yasemin,
Toppare Levent,
Yıldırım Erol,
Cirpan Ali
Publication year - 2020
Publication title -
journal of polymer science
Language(s) - English
Resource type - Journals
eISSN - 2642-4169
pISSN - 2642-4150
DOI - 10.1002/pol.20200513
Subject(s) - copolymer , substituent , moiety , organic solar cell , acceptor , materials science , homo/lumo , heteroatom , polymer chemistry , crystallography , polymer , chemistry , stereochemistry , organic chemistry , molecule , physics , ring (chemistry) , condensed matter physics , composite material
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 J sc of 14.96 mA cm −2 , V oc of 0.87 V, fill factor (FF) of 63.70%. PF possesses the highest V oc with a value of 0.88 V, J sc of 14.40 mA cm −2 , power conversion efficiency (PCE) of 7.32% with 58% FF. PS exhibits average feature with J sc 11.82 mA cm −2 , V oc 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.

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