Doping-induced electronic transport properties in tetracene-based molecular device

Non-equilibrium Green’s function (NEGF) and density functional theory (DFT) calculations are used to explore the impact of doping on the electron transport properties in a single tetracene molecule linked to gold electrodes using isocyanide anchoring groups. Boron (B) and Nitrogen (N) atoms are used for doping and co-doping (BN) of the carbon atoms placed at the edge of the tetracene molecule. It was found that the chemical doping of tetracene molecules mainly impacts the rectification trends compared to non-doped molecules. Our findings indicate that B doping significantly improves the rectification ratio compared to other dopants because of a greater difference between the current values under positive and negative biases as a result of asymmetric I-V characteristics. These inferences have also been assessed in terms of MPSH and transmission spectra. In addition, novel characteristic of negative differential resistance (NDR) is attained in single dopant molecular junctions.