Structural, electronic, and optical properties of some new dithienosilole derivatives
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ORIGINAL RESEARCH
Structural, electronic, and optical properties of some new dithienosilole derivatives Nguyen Van Trang 1 & Tran Ngoc Dung 2 & Long Van Duong 3 & My Phuong Pham-Ho 3,5 & Hue Minh Thi Nguyen 2 & Minh Tho Nguyen 3,4 Received: 13 May 2020 / Accepted: 8 June 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Structural, electronic, and optical properties of a series of organic semiconductors based on dithienosilole (DTS) and its derivatives were theoretically studied using density functional theory (DFT) and time-dependent-DFT (TD-DFT) methods. Our calculated results suggest that two phenyl groups substituted at silicon atom, as well as functional groups at 1,1′-positions, are an efficient way to induce substantial changes in the optical and electronic properties of DTS compounds. By substituting the functional groups at 1,1′-positions of DTS dimeric compound, we successfully make changes in the charge transport rate of the designed compounds, especially a remarkable reduction in hole reorganization energies. Introduction of pyridyl groups is efficient to lower the LUMO level, and optical band gap energies, to increase the charge and the balance transport rate between hole and electron for producing the ambipolar transport materials promising for use not only in the OLED but also in DSSC devices. Keywords Dithienosiloles . Structural changes . Optoelectronic properties . OLED, DSSC . DFT computations
Introduction Materials used for organic semiconductors (OSCs) are mainly based on π-conjugated oligomers and polymers [1]. Currently, OSCs are available as viable commercial alternative to traditional inorganic materials. Several typical applications such as light-emitting diodes (OLED), organic effect transistors (OFET), photovoltaic cells (OPV), dye-sensitive solar cells (DSSC), and other sensors are directly related to OSCs [2, 3]. Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11224-020-01565-1) contains supplementary material, which is available to authorized users. * Minh Tho Nguyen [email protected] 1
Computational Chemistry Research Group and Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam
2
Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Vietnam
3
Institute for Computational Science and Technology (ICST), Ho Chi Minh City, Vietnam
4
Department of Chemistry, KU Leuven, B-3001 Leuven, Belgium
5
Faculty of Chemical Engineering, Ho Chi Minh City University of Technology (HCMUT), Ho Chi Minh City, Vietnam
The molecular design is the best way of providing possible tuning for the conductivity, low-temperature processability, flexibility, diverse colors, and low-cost effective of OSCs materials. Silole-based OSCs have recently received much attention in part due to their unique optical and electrochemical characteristics [4]. A silole (silacyclopentadiene) cycle contains silicon σ*/σ-orbital interacting with π/π*-orbit
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