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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Vibrationally resolved electronic spectra of a double NBN-Heterohelicenes: A theoretical study
Qiushuang Xu1, Yanli Liu2, Meishan Wang2
1Department of Physics, Yantai University, 264005, Yantai, China.
Abstract:
Elucidating the vibronic behavior of double helicenes and their structure-property relationships remains a key challenge in the design of chiral optoelectronic materials. In this study, we conducted an in-depth investigation into the vibronic effects influencing the electronic absorption (ABS), emission (EMI), electronic circular dichroism (ECD), and circularly polarized luminescence (CPL) spectra of a novel double [6]helicene derivative, Naph-NBNDH. Time-dependent (TD) approaches were employed to compute the fully converged vibrationally resolved electronic spectra, considering Franck-Condon (FC) contributions, Herzberg-Teller (HT) effects, and Duschinsky mixing. The results demonstrate good agreement with experimental data, with the most notable consistency observed for the CPL spectra. Time-independent (TI) methods were utilized to identify the stick peaks of the main vibronic transitions and assign them based on the quantum numbers of various vibrational normal modes. Our research underscores that the overestimation of spectral width in the ABS, ECD, and EMI spectra primarily originates from the mixing of low-energy vibrational modes and the intense CC stretching vibrations. This study not only provides fundamental insights into the vibronic behavior of double helicenes, but also establishes a theoretical basis for the rational design of advanced helicene-based optoelectronic materials.
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