Electron transport properties of TiC molecular devices with different interfacial contact

Abstract

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. Ti9C13 has excellent electron transport properties and an excellent switching effect. Interestingly, compared to Ti9C13 (with C2 dimers), Ti9C9 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.