title: Exploring the effect of vibronic contributions on light harvesting efficiency of NKX-2587 derivatives through vibrationally resolved electronic spectra.
abstract: The vibrationally resolved electronic spectra of five metal-free NKX-2587 derivatives containing heteroatom with different atomic sizes and electronegativity, were simulated within the Franck-Condon approximation including the Herzberg-Teller and Duschinsky effects, aimed at exploring the correlation of vibronic structure associated with the spectrum and efficiency of dye sensitized solar cells (DSSCs). The parameters of short-circuit current density (Jsc) and open circuit voltage (Voc) involving efficiency of DSSCs, such as total dipole moments (μnormal), the light harvesting efficiency (LHE), injection driving force (∆Ginject), and the number of electrons in the conduction band (nc), were calculated and discussed in detail. Results showed that the heteroatoms in the same period with large size and weak electronegativity and the ones in the same main group with large size and weak electronegativity are beneficial to Voc. The sizes and electronegativity of the heteroatoms have a weak effect on Jsc. The low-frequency modes play important roles in enhancing the intensities of the electronic spectra and structures can affect light harvesting efficiency (LHE). In this sense, our results provided guidance for understanding the sources of spectral intensities of dye molecules, and a valuable help for rational design of new molecules to improve the energy conversion efficiency (η) of DSSCs.
authors: Key Laboratory of Luminescence and Real-time Analytical Chemistry, Ministry of Education, College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China.
authors: Pan
authors: P
authors: Yang
authors: Key Laboratory of Luminescence and Real-time Analytical Chemistry, Ministry of Education, College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China.
authors: Wei
authors: W
authors: Shen
authors: Key Laboratory of Luminescence and Real-time Analytical Chemistry, Ministry of Education, College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China.
authors: Ming
authors: M
authors: Li
authors: Key Laboratory of Luminescence and Real-time Analytical Chemistry, Ministry of Education, College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China. Electronic address: herx@swu.edu.cn.
authors: Rongxing
authors: R
authors: He
keywords: DSSCs; Duschinsky; Franck-Condon; Herzberg-Teller; NKX-2587