不同电极构型的砷烯和砷化锑扩展分子的电子输运性质

The electron transport properties of Au-As-Au and Au-AsSb-Au extended molecules with different electrode structures were calculated by hybrid density functional theory and elastic scattering Green function method. The results show that, among two Au-As-Au extended molecules, type I extended molecule is easy to conduct and reaches a wide saturation current of 3.8 nA at 0.5 V; type II extended molecule has almost no current before 0.4 V, then increases slowly and reaches the same saturation current as type I at 1.5 V. This shows that different electrode contact methods change the orbital characteristics of arsenic extended molecules, but don't change their maximum current conducting ability. Among two Au-AsSb-Au extended molecules, type I extended molecule is easy to conduct and reaches a wide saturation current of 1.8 nA at 0.5 V; type II extended molecule increases slowly before 1.0 V, then increases rapidly after 1.25 V and reaches 1.0 nA saturation current. Finally, it is found that type I extended molecule is easy to conduct and has a wide current plateau value, while type II extended molecule is not easy to conduct and has a narrow current plateau value, which make arsenic molecular devices have more electron transport properties, to meet the different requirements of steady current output, threshold switch, linear response.