Design of “push-pull” p-type quinoid-based organic dyes with near-IR absorption: A density function theory study

• Published in: Journal of the Korean Physical Society Vol. 70; no. 8; pp. 758 - 764
• Main Authors: Yang, Zhenqing, Li, Juan, Liu, Yun, Zhang, Wansong
• Format: Journal Article
• Language: English
• Published: Seoul The Korean Physical Society 01.04.2017; Springer Nature B.V; 한국물리학회
• Subjects: Electronic properties; Energy gap; Mathematical and Computational Physics; Optical properties; Particle and Nuclear Physics; Physics; Physics and Astronomy; Solar cells; Theoretical; 물리학; Absorption spectrum; p-Type dyes; DFT/TDDFT
• ISSN: 0374-4884; 1976-8524
• DOI: 10.3938/jkps.70.758

Based on an experimentally synthesized p-type dye QT-1 , we screened and designed a series of quinoid-based “push-pull” dyes SPL401 - SPL407 by modifying the π-conjugated linker for ptype dye-sensitized solar cells (p-type DSSC). Further, we systematically calculated their electronic and optical properties by using the density functional theory (DFT) and the time-dependent DFT (TDDFT). The results indicate that compared to QT-1, SPL406 and SPL407 , which have not only smaller energy gaps, higher oscillator strength f increased by 70% and 80%, and 141 nm and 110 nm redshifts, respectively, but also a broader absorption spectrum covering the entire visible range to the near-IR region of 1200 nm, may be the most promising candidates among SPL401 - SPL407 for p-type organic sensitizers.