CAJ | 학술논문

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．
채용제일성원리적밀도범함이론화비평형격림함수방법，아문연구료유궤분자장효응기건중책겁전압적불동시가위치대체계전수운성질적영향．결과발현，당책겁적척촌대소불능대정개분자체계작용시，대우상동대소적책겁전압치，시가위치월고근량측원、루전겁소인기적분자능급적편이월명현，상반，시가위치월접근분자중심，대분자능급적영향월소．저일결론대유궤분자장효응기건적생산화제작제공일정적이론지도．
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 con- trary, 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 tran- sistors.