ProbeZT: Simulation of transport coefficients of molecular electronic junctions under environmental effects using Büttiker’s probes

Abstract

We present our in-house quantum transport package, ProbeZT. This program provides linear response coefficients: electrical and electronic thermal conductances, as well as the thermopower of molecular junctions in which electrons interact with the surrounding thermal environment. Calculations are performed based on the Büttiker probe method, which introduces decoherence, energy exchange and dissipation effects phenomenologically using virtual electrode terminals called probes. The program can realize different types of probes, each introducing various environmental effects, including elastic and inelastic scattering of electrons. The molecular system is described by an arbitrary tight-binding Hamiltonian, allowing the study of different geometries beyond simple one-dimensional wires. Applications of the program to study the thermoelectric performance of molecular junctions are illustrated. The program also has a built-in functionality to simulate electron transport in double-stranded DNA molecules based on a tight-binding (ladder) description of the junction. Program summaryProgram Title: ProbeZTProgram Files doi:http://dx.doi.org/10.17632/cvnp3kmcc6.1Licensing provisions:GPLv3Programming language: MATLABNature of problem: Quantum transport in molecular electronic systems, covering coherent and incoherent behavior.Solution method: Implementation of environmental effects using Büttiker probes, resulting in coupled linear equations solved by matrix inversion.Additional comments including restrictions and unusual features: Voltage and voltage–temperature probe simulations can only be performed in the linear response regime (low voltage bias).