Abstract

I will present simulations of the electron transport across a number of different interfaces, including metal-organic, metal-graphene and metal-metal interface. I will show how the structure of the interface can be efficiently obtained using the ATK [1] interface builder. I will present calculations for the graphene-nickel interface² and the Au(111)-pentacene interface³ using non-equilibrium Green’s functions and density-functional theory (NEGF-DFT), and calculations of the contact resistance and bias-dependent electron transmission². For the latter I will show that the conventional semiconductor transport models across Schottky barriers need to be modified in order to describe the simulation data. I will also present a general overview of the ATK simulation packages and new features for simulating spintronics, spin torque, thermoelectrics, capacitance and p-i-n junctions. REFERENCES [1] Reference to more than 700 publications obtained with ATK available at quantumwise.com/publications [2] K. Stokbro, M. Engelund and A. Blom, Atomic-scale model for the contact resistance of the nickel-graphene interface, Phys. Rev. B 85 , 165442 (2012) [3] K. Stokbro and S. Smidstrup, Electron transport across a metal-organic interface. http://arxiv.org/abs/1306.2731

Figure: Local DOS of the gold-pentacene interface along the z-direction, integrated over x,y. Note the formation of a Schottky barrier