Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap

The electrical current properties of single-molecule sensing devices based on electronic (tunneling) transport strongly depend on molecule frontier orbital energy, spatial distribution, and position with respect to the electrodes. Here, we present an analysis of the bias dependence of molecule frontier orbital properties at an exemplar case of DNA nucleotides in the gap between H-terminated (3, 3) carbon nanotube (CNT) electrodes and its relation to transversal current rectification. The electronic transport properties of this simple single-molecule device, whose characteristic is the absence of covalent bonding between electrodes and a molecule between them, were obtained using density functional theory and non-equilibrium Green’s functions. As in our previous studies, we could observe two distinct bias dependences of frontier orbital energies: the so-called strong and the weak pinning regimes. We established a procedure, from zero-bias and empty-gap characteristics, to estimate finite-bias electronic tunneling transport properties, i.e., whether the molecular junction would operate in the weak or strong pinning regime. We also discuss the use of the zero-bias approximation to calculate electric current properties at finite bias. The results from this work could have an impact on the design of new single-molecule applications that use tunneling current or rectification applicable in high-sensitivity sensors, protein, or DNA sequencing.

Influence of conjugation length on ultrafast electronic tunneling in organic semiconductor thin films

Electron delocalization in conjugated organic molecules is a rate-limiting step in maximizing the photo conversion efficiency of next generation photovoltaics and molecular electronics.

Zero-Time Tunneling – Revisited

Since 1931, the nonclassical process of tunneling was conjectured to have a zero-time delay in the barrier. These theories have been rejected and denied. However, photonic and recent electronic tunneling experiments have proven the zero-time prediction. Tunneling is due to virtual wave packets in electromagnetic, elastic, and Schrödinger wave fields up to the macroscopic level. In this article we cite theoretical and experimental studies on zero-time tunneling, which have proven this striking behavior.

Electronic tunneling through a potential barrier on the surface of a topological insulator

We investigate the tunneling transport for electrons on the surface of a topological insulator (TI) through an electrostatic potential barrier. By using the Dirac equation with the continuity conditions for all segments of wave functions at the interfaces between regions inside and outside the barrier, we calculate analytically the transmission probability and conductance for the system. It is demonstrated that, the Klein paradox can also been observed in the system same as in graphene system. Interestingly, the conductance reaches the minimum value when the incident electron energy is equal to the barrier strength. Moreover, with increasing barrier width, the conductance turns up some tunneling oscillation peaks, and larger barrier strength can cause lower conductance, shorter period but larger oscillation amplitude. The oscillation amplitude decreases as the barrier width increases, which is similar as that of the system consisting of the compressive uniaxial strain applied on a TI, but somewhat different from that of graphene system where the oscillation amplitude is a constant. The findings here imply that an electrostatic barrier can greatly influence the electron tunneling transport of the system, and may provide a new way to realize directional filtering of electrons.