Abstract
There has been increasing interest in organic semiconducting polymers for use in organic electronics due to their reasonable charge mobility, low-cost and environmental stability. In this work, bithiophene-imide (BTI) comonomers are designed systematically in silico by combining the electron acceptor BTI unit with different types and numbers of interior thiophene units as electron donor groups. The effects of functionalization of BTI unit on the electronic, optical and charge mobility properties of comonomers are investigated by density functional theory (DFT) calculations. The presence of nitro substitution on the BTI unit lowers the optical band gaps and results in high hole mobilities. The copolymer-6 is estimated to be the best p-type organic semiconductor among all studied copolymers with the highest hole mobility of 1.31 cm2 V−1 s−1. The adsorption isotherms of the copolymers for the H2O, CO2 and O2 adsorbate molecules are analyzed by Monte Carlo simulations to elucidate the air and water stabilities for better device performances.
| Original language | English |
|---|---|
| Pages (from-to) | 162-169 |
| Number of pages | 8 |
| Journal | Computational Materials Science |
| Volume | 166 |
| DOIs | |
| Publication status | Published - Aug 2019 |
Bibliographical note
Publisher Copyright:© 2019 Elsevier B.V.
Funding
This work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK) (Grant number: 115Z501) Computing resources used in this work were also provided by the National Center for High Performance Computing of Turkey (UHeM) under grant number 5004452017.
| Funders | Funder number |
|---|---|
| National Center for High Performance Computing of Turkey | |
| TUBITAK | 115Z501 |
| Ulusal Yüksek Başarımlı Hesaplama Merkezi, Istanbul Teknik Üniversitesi | 5004452017 |
| Türkiye Bilimsel ve Teknolojik Araştirma Kurumu |
Keywords
- BTI
- DFT
- Mobility
- OFET
- Organic semiconducting polymers