Theoretical design of high-mobility bithiophene imide (BTI) derivative polymeric semiconductors

Sutay, Berkay
Onaran, Gulsah
Yıldırım, Erol
Yurtsever, Mine
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 cm(2) V-1 s(-1). The adsorption isotherms of the copolymers for the H2O, CO2 and O-2 adsorbate molecules are analyzed by Monte Carlo simulations to elucidate the air and water stabilities for better device performances.


Design, syntheses and structure-property relationships of benzazole and isoindigo comprising conducting polymers/
Göker, Seza; Toppare, Levent Kamil; Department of Chemistry (2019)
Donor–acceptor (D–A) conjugated polymers have been widely used for potential applications such as organic light emitting diodes, solar cells, electrochromic devices and organic field effect transistors. Benzazole comprising conducting polymers are popular for the last few decades since they can be used as low-band-gap donor materials because of their strong intramolecular charge transfer characteristics and excellent photovoltaic performances. Strong electron-donating and withdrawing building blocks are nec...
Fabrication and characterization of PEDOT:PSS hole transport layers for silicon solar cells
Türkay, Deniz; Yerci, Selçuk; Department of Micro and Nanotechnology (2019)
Heterojunction silicon solar cells have gained considerable interest in recent years with the demonstration of record-high device performances. However, these devices are typically based on inorganic layers fabricated at high temperatures under vacuum environment, using toxic precursors. The low temperature budget, non-toxic chemical contents, and wide range of adjustability in physical and electrical properties make poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) a promising candidate a...
Development of piezoelectric ceramics for ultrasonic motor applications
Kalem, Volkan; Timuçin, Muharrem; Department of Metallurgical and Materials Engineering (2011)
This study has been carried out to develop and manufacture piezoelectric ceramic materials which are utilized for ultrasonic motor (USM) applications. For this purpose, the effect of compositional modifications on the dielectric and piezoelectric properties of lead zirconate titanate (PZT) based ceramics was investigated. PZT based powders were produced using the mixed oxide method. The base composition was selected as Pb(Zr0.54Ti0.46)O3. The samples in the proximity of morphotrophic phase boundary were dop...
Organic bulk heterojunction solar cells based on benzodithiophene and benzothiadiazole containing conjugated polymers
Toppare, Levent Kamil; Bolayır, Eda; Ünal, Özlem; Çırpan, Ali; Taşkaya Aslan, Sultan (null; 2018-07-06)
Organic photovoltaics (OPVs) or so-called organic solar cells particularly hold promise for manufacturing solar energy due to their advantages in low cost and production processes. In order to understand and improve the performance of OPVs, intense efforts have been dedicated around the world [1]. In particular, conjugated polymers are attractive for OPVs due to the π-conjugated systems in the polymer backbone which generates and transport the charge carriers [2]. Therefore, the design and synthesis of nove...
Photoconductivity of organic semiconductor polymers studied by time-resolved THz-TDS
Esentürk, Okan; Heilweil, Edwin J. (null; 2007-12-01)
This study employs optical-pump terahertzprobe time-domain spectroscopy to measure relative carrier mobilities of semiconductor organic polymer films of poly-3-hexylthiophene (P3HT) and poly(2,5-bis(3-tetradecylthiophen-2-yi) thieno[3,2-b]thiophene) (PBTTT) polymers and these results directly correlate to recently reported electrical device mobility measurements.. An approximately four-fold increase in mobility of P3HT is observed with molecular weight increase from c.a. 18 kD to 150 kD where the intrinsic ...
Citation Formats
B. Sutay, G. Onaran, E. Yıldırım, and M. Yurtsever, “Theoretical design of high-mobility bithiophene imide (BTI) derivative polymeric semiconductors,” COMPUTATIONAL MATERIALS SCIENCE, pp. 162–169, 2019, Accessed: 00, 2020. [Online]. Available: