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Designation and Match of Non‐Fullerene Acceptors with X‐Shaped Donors toward Organic Solar Cells
Author(s) -
Saeed Ushna,
Bibi Shamsa,
urRehman Shafiq,
Rauf khan Shanza,
Shoaib Muhammad,
Iqbal Muhammad Adnan,
Nawaz Faisal,
Jia Ran
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201803821
Subject(s) - bathochromic shift , molecule , chemistry , organic solar cell , pyridine , pyrrole , fullerene , ambipolar diffusion , electron acceptor , photochemistry , organic chemistry , electron , polymer , fluorescence , physics , quantum mechanics
In this work, a series of PDI derivatives by substituting different aromatic groups at bay position of PDI molecule (dipyrollo pyrrole as PDI‐I , dithieno pyrrole as PDI‐II , furopyrazine as PDI‐III , naptho thiadiazole as PDI‐IV and thiadiazolo pyridine as PDI‐V ) were investigated for photovoltaic applications. Optoelectronic properties of investigated molecules were studied using DFT methods at B3LYP/6‐31G (d, p) level of theory. Among investigated molecules, PDI‐I showed the smallest Eg than those of reference ( R ) and PDI molecules. The absorption spectra of PDI‐I displayed bathochromic shift of 107 nm as compared to R . All investigated molecules PDI‐I, PDI‐II, PDI‐III, PDI‐IV and PDI‐V also resulted a significant bathochromic shift of 308, 151, 148, 75 and 61 nm, respectively than that of PDI molecule. The reorganization energy analysis indicated that PDI‐I and PDI‐II could act as excellent hole transporting materials while PDI‐III and PDI‐IV as excellent electron transporting materials. However, PDI‐V acted as ambipolar due to comparable λ e and λ h values. All investigated PDI‐I to PDI‐V molecules could act as suitable acceptors with previously designed X1 and X2 donors and their V oc ranged from 0.97‐1.51 V with X1 and from 0.80‐1.34 V with X2 . In a nutshell, this computational analysis proved that investigated molecules have potential to be used in cost effective and efficient non‐fullerene organic solar cell devices.