We present a careful analysis of the electron transport in a variety of steroid derivatives attached among Au (111) electrodes. Our discussion is based on the non-equilibrium Green’s function formalism coupled to the density functional theory, as well as appropriate parameters, such as the current-voltage behavior, differential conductance, rectification ratio, transmittance, the projected density of states, and the corresponding eigenchannels. The systems investigated present antagonistic features. While the cholesterol has no appreciable electrical rectification and works as an insulator, cortisol presents an evident diode-like behavior with an intense micro-ampere current with a strong peak at ca. 0.3 eV. This characteristic is a consequence of the systematic remotion of saturated carbon chains, and the inclusion of oxygen atoms. These results can help to understand biological processes involving these molecules besides designing new devices for applications in molecular electronics.

我们目前对附在Au（111）电极之间的多种类固醇衍生物中的电子传输进行仔细的分析。我们的讨论基于与密度泛函理论耦合的非平衡格林函数形式主义，以及适当的参数，例如电流-电压行为，差分电导，整流比，透射率，预计的状态密度以及相应的参数。本征通道。研究的系统具有拮抗特性。尽管胆固醇没有明显的整流作用，但可以作为绝缘体，但皮质醇表现出明显的类似二极管的行为，具有很强的微安培电流，并且在约200nm处具有很强的峰值。0.3  eV.此特性是饱和碳链系统除去和包含氧原子的结果。这些结果除了有助于设计用于分子电子学的新设备外，还有助于了解涉及这些分子的生物过程。