Gas-sensor property of single-molecule device:F_2 adsorbing effect

The single thiolated arylethynylene molecule with 9,10-dihydroanthracene core(denoted as TADHA) possesses pronounced negative differential conductance(NDC) behavior at lower bias regime. The adsorption effects of F_2 molecule on the current and NDC behavior of TADHA molecular junctions are studied by applying non-equilibrium Green's formalism combined with density functional theory. The numerical results show that the F_2 molecule adsorbed on the benzene ring of TADHA molecule near the electrode can dramatically suppresses the current of TADHA molecular junction. When the F_2 molecule adsorbed on the conjugated segment of 9,10-dihydroanthracene core of TADHA molecule, an obviously asymmetric effect on the current curves induces the molecular system showing apparent rectifier behavior. However, the current especially the NDC behavior have been significantly enlarged when F_2 addition reacted with triple bond of TADHA molecule.     

Low-bias negative differential conductance controlled by electrode separation

The electronic transport properties of a single thiolated arylethynylene molecule with 9,10-dihydroanthracene core,denoted as TADHA, is studied by using non-equilibrium Green's function formalism combined with ab initio calculations.The numerical results show that the TADHA molecule exhibits excellent negative differential conductance(NDC) behavior at lower bias regime as probed experimentally. The NDC behavior of TADHA molecule originates from the Stark effect of the applied bias voltage, by which the highest occupied molecular orbital(HOMO) and the HOMO-1 are pulled apart and become localized. The NDC behavior of TADHA molecular system is tunable by changing the electrode distance.Shortening the electrode separation can enhance the NDC effect which is attributed to the possible increase of coupling between the two branches of TADHA molecule.