Understanding photophysical properties of chiral conjugated corrals for organic photovoltaics. Issue 14 (22nd March 2017)

• Record Type: Journal Article
• Authors: Liu, Chunyu; Yang, Guochun; Si, Yanling; Liu, Youjun; Pan, Xiumei
• Is Part Of: Journal of materials chemistry. Volume 5:Issue 14(2017)
• Page Start: 3495
• Page End: 3502
• Publication Date: 2017-03-22
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c7tc00337d
• Languages: English
• ISSNs: 2050-7526

Abstract

Abstract : The photophysical properties of conjugated macrocyclic compounds in OPVs have been rationalized by comparing cyclic and acyclic structures. Abstract : Recently, a chiral conjugated macrocyclic compound containing alternately arranged donor and acceptor motifs exhibited unique advantages ( i.e. high absorption coefficient, broad absorption range, and high electron mobility) in organic photovoltaics (OPVs). Understanding the structure–property relationship at the microscopic level is a prerequisite for further performance optimization or improvement. Here, we employed time-dependent density functional theory (TDDFT) to investigate the electronic circular dichroism (CD), UV-vis absorption, charge transport, and second-order nonlinear optical (NLO) properties of the four chiral compounds. The experimental UV-vis/CD spectra of compound1 were well reproduced by our calculations and could be used to assign the electron transition properties and absolute configuration (AC) with high confidence. The electronic absorption spectra, charge transport properties, and open circuit voltage of compound1 in OPVs have been rationalized by comparing cyclic and acyclic structures. The designed compounds2–3 are expected to exhibit excellent performances in OPVs in view of their small energy gaps, large oscillator strengths, and smaller electron reorganization energies. Moreover, the first hyperpolarizability ( β tot ) of compound4 is 27 times larger than that of P -nitroaniline. Thus, our studied compounds are also excellent candidates for second-order NLO materials.