Abstract
Density functional theory calculations were performed to explore the influence of halogenation on the reorganization energies (λ), adiabatic ionization potentials (IPs), adiabatic electron affinities (EAs), and air stabilities of a series of pentacene (PENT) and tetraceno[2,3-b]thiophene (TbTH) derivatives. According to calculated IP and EA values, all well-known PENT and TbTH derivatives in this paper are air-stable p-channel but not air-stable n-channel organic field-effect transistors (OFETs) due to insufficient EAs, consistent with experimental observations. The calculated results show that attaching two or more halogen atoms onto air-unstable 6,13-bis(triisopropylsilylethynyl)-5,7,12,14-tetraazapentacene (TIPS-N4PENT) is sufficient for promoting ambipolar air-stable properties. The electronic coupling and band structure calculations indicate that halogenated TIPS-N4PENT derivatives have potential applications in high-performance ambipolar air-stable OFETs. They also provide rational guidelines for the design of ambipolar air-stable organic semiconductors (OSCs).
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