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中文摘要：
噻吩并四硫富瓦烯（TTF）衍生物在有机场效应材料方面有较大的应用前景.应用密度泛函理论B3LYP泛函在6-31G（d,p）基组水平上计算了系列氟取代扩展噻吩并四硫富瓦烯衍生物（c2FT、t2FT及4FT）的轨道能级、电离能（IP）、电子亲和势（EA）和重组能（λ）.在此基础上,进一步计算二聚体的迁移率,评估了载流子传输能力,并讨论取代位置和堆积方式对电荷传输性质的影响.计算结果表明,氟取代位置对二噻吩并四硫富瓦烯（DT-TTF）衍生物迁移率及电荷传输性质的影响较小,却有效降低了给电子能力.计算结果对设计和合成高效稳定的光电功能材料具有指导意义.
英文摘要：
Thieno-tetrathiafulvalene derivatives show great potential for use as organic field effect materials.We investigated the orbital energy levels,ionization potentials（IP）,electron affinities（EA）,and the reorganization energy（λ） of a series of fluoride substituted thieno-tetrathiafulvalene derivatives（c2FT,t2FT,and 4FT） using density functional theory at the B3LYP/6-31G（d,p） level.We,therefore,calculated the carrier mobilities of their dimers to investigate their charge transport properties.Furthermore,the effects of substituent position and the stacking mode on the charge transport characteristics were also discussed.Results show that the substituent position of fluorine atom slightly affects the mobility of the dithieno-tetrathiafulvalene derivatives,and that fluorination lowers their electron-donating abilities.These calculations are helpful for the design and synthesis of potentially photoelectric functional materials with high performance and stability.
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