卟啉分子整流器件的理论研究

The Theoretical Investigation on Porphyrin Molecular Rectification Devices

使用密度泛函理论(DFT)与非平衡态格林函数(NEGF)相结合的方法研究了卟啉-烷(porphyrin-alkyl)、卟啉-苯(porphyrin-phenyl)、卟啉-炔(porphyrin-alkyne)三种分子的电压-电流曲线、分子隧穿谱等电学性质。结果显示,卟啉-炔分子的电子传递能力最强,其次是卟啉-苯分子,而卟啉-烷分子的导电性最差;但是,卟啉-烷和卟啉-苯分子具有明显的整流特性,而卟啉-炔分子几乎没有整流效果。

Three molecules： porphyrin -alkyl, porphyrin- phenyl and porphyrin- alkyne were studied in current-voltage curve, transmission spectra and the energy level station by using density function theory （DFF） and non - equilibrium Green＇s functions （NEGF）. The results showed that the electron transport capability of porphyrin -alkyne molecule was the best, the porphyrin -phenyl molecule was next one, but the porphyrin -alkyl molecule was the weakest. However, the porphyrin -alkyl and porphyrin -phenyl molecules had the obvious rectification character, but the porphyrin -al- kyne molecule had needy none of it.