Electron transport properties of TiC molecular devices with different interfacial contact.

• The current-voltage curves of the molecular devices before and after 90-degree rotation are symmetrical. • Rotating the cluster TiC can switch the device from a low conductivity state to a high conductivity state. • Negative differential resistance in the Device Ti 9 C 9. In this paper, density functional theory (DFT) and non-equilibrium Green's function are used to study the electron transport properties of TiC clusters attached to gold electrodes. It has been found that the current-voltage curves of the molecular devices before and after 90-degree rotation are symmetrical in the low bias region. Ti 9 C 13 has excellent electron transport properties and an excellent switching effect. Interestingly, compared to Ti 9 C 13 (with C 2 dimers), Ti 9 C 9 with cubic structure exhibits inferior transport properties due to the different molecular orbital coupling, importantly, it has negative differential resistance (NDR) effect. These results contribute to select molecular connecting and control the coupling between molecules and electrodes, and design molecular devices with unique properties. [ABSTRACT FROM AUTHOR]