Cyanated Pentaceno[2,3-c]chalcogenophenes for Potential Application in Air-Stable Ambipolar Organic Thin-Film Transistors

Abstract

The current study investigates the effects of conjugation length and heteroatom substitutions on the internal reorganization energy (λ), adiabatic IP, and adiabatic EA of a series of oligoaceno[2,3-c]chalcogenophenes using density functional theory. The calculated IP and EA values of cyanated pentaceno[2,3-c]chalcogenophenes indicate that these compounds have high potential for use as air-stable ambipolar OFET materials. Their λ + and λvalues are markedly smaller than those of well-known ambipolar air-stable DCMST and BTIFDMT, indicating that they are promising materials for use in high-performance ambipolar air-stable OFETs. The calculated results show that attaching electron-withdrawing groups on the compounds with extended conjugation length is an effective strategy to achieve ambipolar air-stable OFETs.

Electronic structure and microscopic charge‐transport properties of a new‐type diketopyrrolopyrrole‐based material

“…Although the increased IPs make the molecule 1 more stable and antioxidative but such high value might also create a high injection barrier for p‐channel OFETs when using it to fabricate devices. Previous calculated results indicated that the criteria of IP values and EA values for designing air‐stable ambipolar OFET materials are 5.905–7.026 eV and 2.797–3.479 eV, respectively . Therefore, compound 1 , whose IP value located outside the criterion for IP values of the air‐stable p‐channel OFET materials, can only be used as air‐stable n‐channel OFET materials.…”

Ambipolar Single Crystal Organic Field-effect Transistors Based on (4,4^|^rsquo;-Diphenyl)dinaphtho [2,1-b:2^|^rsquo;,1^|^rsquo;-f]thieno[3,2-b]thiophene

“…It is well known that the OFET characteristics can be controlled by the work function of the electrodes and polymer insulators that can neglect the effect of the carrier trap [26,27]. However, the value of the LUMO energy (-1.69 eV) is slightly higher than typical ambipolar transistor materials [23,28]. The detailed mechanism responsible for the field-effect characteristics is under investigation.…”

Improving optoelectronic and charge transport properties of D–π–D type diketopyrrolopyrrole-pyrene derivatives as multifunctional materials for organic solar cell applications

“…Usually, lower AIP and higher AEA are favorable for better charge transport ability for hole and electron, respectively. 61,62 For l, the lower l e and l h are benecial for enhancement the electron and hole transfer rate, respectively. 54,55 The predictions of AIP, AEA, l h , and l e of the designed molecules are summarized in Table 4.…”