The electron-transport properties of various substituted molecules based on the thiol-ended thiophene dimer (2Th1DT) are investigated through density functional theory (DFT) combined with nonequilibrium Green's function (NEGF) method. The current-voltage (I-V) curves of all the Au/2Th1DT/Au systems in this work display similar steplike features, while their equilibrium conductances show a large difference and some of these I-V curves are asymmetric distinctly. The results reveal the dependence of conductance on the energy level of the substituted 2Th1DT molecules. Rectification ratios are computed to examine the asymmetric properties of the I-V curves. The rectifying behavior in the 2Th1DT molecule containing the amino group close to the molecular end is more prominent than that in the other molecules. The rectifying behavior is analyzed through transmission spectra and molecular projected self-consistent Hamiltonian (MPSH) states. Slight negative differential resistance (NDR) can be observed in some of the systems. The electron-transport properties of 2Th1DT molecules containing different heteroatoms are also investigated. The results indicate that the current in heteroatom-containing molecules is larger than that in their pristine analogues, and lighter heteroatoms are more favorable than heavier heteroatoms for electron transport of the thiophene dimer.

Triarylboron compounds are significant optoelectronic materials due to their excellent emissive and electron-transport properties, and could be applied in organic light-emitting diodes as emissive and/or electron-transport layers. Triarylboron compounds have vacant p  orbital and have received increasing interest as fluoride ion and cyanide ion sensors utilizing specific Lewis acid-base interaction. This review summarizes their structural characteristics, optical properties and applications in chemosensors for anions and optoelectronic devices developed in recent years and discusses the problems and prospects.