Spectral investigation on single molecular optoelectronics of ladder phenylenes

Chenyu Li; Pen-Ji Yan; Yichuan Chen; Rui Yang; Mengtao Sun

doi:10.1016/j.saa.2022.121283

Spectral investigation on single molecular optoelectronics of ladder phenylenes

Spectrochim Acta A Mol Biomol Spectrosc. 2022 Oct 5:278:121283. doi: 10.1016/j.saa.2022.121283. Epub 2022 May 1.

Authors

Chenyu Li¹, Pen-Ji Yan², Yichuan Chen¹, Rui Yang¹, Mengtao Sun³

Affiliations

¹ School of Mathematics and Physics, Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China.
² College of Chemistry and Chemical Engineering, Key Laboratory of Hexi Corridor Resources Utilization of Gansu Universities, Hexi University, Zhangye 734000, PR China.
³ School of Mathematics and Physics, Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China. Electronic address: mengtaosun@ustb.edu.cn.

PMID: 35537258
DOI: 10.1016/j.saa.2022.121283

Abstract

Atomic chains and organic conjugated molecules are of great important research value in molecular optoelectronics, due to their special optoelectronic properties. The fully conjugated nature of ladder phenylenes (LPs) provide some unique properties that have potential applications in the fabrication of molecular electronics devices. Our results reveal optoelectronic properties apply density function theory and non-equilibrium green's function theory, including unit-dependent light absorption, Raman scattering, phonon energy band structure, the chemical potential dependent density of states, electrical conductivity, I-V curve, transmission spectrum, etc. Our research provides theoretical guidance for the regulation of light-harvesting regions based on LPs structures, and theoretical support for the design of nano-scale optoelectronic devices.