2023-Sustainable Industrial Processing Summit
SIPS2023 Volume 15. Intl. Symp on Advanced Materials and Modelling of Complex Materials

Editors:F. Kongoli, F. Marquis, N. Chikhradze, T. Prikhna, O. Adiguzel, E. Aifantis, R. Das, P. Trovalusci
Publisher:Flogen Star OUTREACH
Publication Year:2023
Pages:288 pages
ISBN:978-1-998384-00-6 (CD)
ISSN:2291-1227 (Metals and Materials Processing in a Clean Environment Series)
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    THEORETICAL INSIGHTS INTO SUBSTITUTION EFFECTS ON THE TWO HETEROCYCLIC THIOPHENE AND SILICON PENTADIENE DITHIENOSILOLES (DTS)

    Angyang Yu1;
    1JILIN AGRICULTURAL UNIVERSITY; CHANGCHUN; CHINA. 130118, Changchun, China;
    Type of Paper: Regular
    Id Paper: 166
    Topic: 43

    Abstract:

    This work aims to provide theoretical guidance about fabricating high-efficiency electroluminescent materials by means of smart molecular design. 

    Density functional theory is utilized to investigate the geometric structures of the two heterocyclic thiophene and silicon pentadiene dithienosiloles (DTS) derivatives. 

    It is shown that different substituents in the side chain have minor influences on the geometric properties of rigid molecules, whereas the electronic structure and charge transport performance can be tuned effectively. 

    5-flurophenyl DTS can be regarded as a promising bipolar charge transport material with equilibrated hole and charge transfer performance.  

    Keywords:

    ; Electroluminescent material; Electronic structure; Optical properties; Charge transport; Density functional theory

    Cite this article as:

    Yu A. (2023). THEORETICAL INSIGHTS INTO SUBSTITUTION EFFECTS ON THE TWO HETEROCYCLIC THIOPHENE AND SILICON PENTADIENE DITHIENOSILOLES (DTS). In F. Kongoli, F. Marquis, N. Chikhradze, T. Prikhna, O. Adiguzel, E. Aifantis, R. Das, P. Trovalusci (Eds.), Sustainable Industrial Processing Summit Volume 15 Intl. Symp on Advanced Materials and Modelling of Complex Materials (pp. 155-156). Montreal, Canada: FLOGEN Star Outreach