Density functional theory study on organic semiconductor for field effect transistors: Symmetrical and unsymmetrical porphyrazine derivatives with annulated 1,2,5-thiadiazole and 1,4-diamyloxybenzene moieties

• 来源期刊: 中国科学B辑（英文版）
• 年，卷（期）: 2009,（6）
• 页码范围: 840-848
• 页数: 9页
• 语种: 英文
• DOI: 10.1007/s11426-009-0127-7

摘要

Density functional theory (DFT) calculations were carried out to investigate the organic field effect transistor (OFET) performance of the symmetrical metal-free tetrakis (1,2,5-thiadiazole) porphyrazine (S4)PzH2 and tetrakis (1,4-diamyloxybenzene) (A4)PzH2 as well as the low-symmetry metal-free porphy-razine with annulated 1,2,5-thiadiazole and 1,4-diamyloxybenzene groups in the ratio 2:2 (cis) and 1:3, that is, (cis-S2A2)PzH2 and (SA3)PzH2, (S = 1,2,5-thiadiazole ring, A .-. annulated 1,4-diamyloxy-benzene ring, Pz= porphyrazine) in terms of the highest occupied molecular orbital (HOMO) and lowest unoc-cupied molecular orbital (LUMO) energy, ionization energy (IE), electron affinity (EA), and their reor-ganization energy (λ) during the charge-transport process. On the basis of Marcus electron transfer theory, electronic couplings (V) and field effect transistor (FET) properties for the four compounds with known crystal structure have been calculated. The electron transfer mobility (μ_) is revealed to be 0.056 (cis-S2A2)PzH2, (SA3)PzH2, and (A4)PzH2, respectively. The present work represents the theoretical effort towards understanding the OFET properties of symmetrical and unsymmetrical porphyrazine deriva-tives with annulated 1,2,5-thiadiazole and 1,4-diamyloxybenzene.