【摘要】 采用第一性原理的密度泛函理论和非平衡格林函数方法,我们研究了有机分子场效应器件中栅极电压的不同施加位置对体系电输运性质的影响.结果发现,当栅极的尺寸大小不能对整个分子体系作用时,对于相同大小的栅极电压值,施加位置越靠近两侧源、漏电极所引起的分子能级的偏移越明显,相反,施加位置越接近分子中心,对分子能级的影响越小.这一结论对有机分子场效应器件的生产和制作提供一定的理论指导.更多还原

【Abstract】 By using first-principles method,which combines density functional theory with non-equilibrium Green’s function,we investigate the effect of different positions of gate electrode on the electronic transport properties of organic molecular field-effect transistors.The results show that,when the size of gate electrode is not large enough to cover allover the device region and for a certain gate voltage,more significant shifting in molecular orbitals will be observed when the gate electrode is nearer the source or drain electrode.On the contrary,molecular orbitals will shift weakly when the gate electrode is near the central region of molecule.This will provide a theoretical support for the manufacture and fabrication of organic molecular field-effect transistors.更多还原