Abstract
We present an efficient computation technique for ab‐initio electron transport calculations based on density functional theory and the nonequilibrium Green’s function formalism for application to heterostructures with two‐dimensional (2D) interfaces. The computational load for constructing the Green’s functions, which depends not only on the energy but also on the 2D Bloch wave vector along the interfaces and is thus catastrophically heavy, is circumvented by parallel computational techniques with the message passing interface, which divides the calculations of the Green’s functions with respect to energy and wave vectors. To demonstrate the computational efficiency of the present code, we perform ab‐initio electron transport calculations of Al(100)‐Si(100)‐Al(100) heterostructures, one of the most typical metal‐semiconductor‐metal systems, and show their transmission spectra, density of states (DOSs), and dependence on the thickness of the Si layers.
Highlights
Recent technological advances have made it possible to fabricate nanometer-scale devices
Ab-initio electron transport calculations based on density functional theory (DFT) [1, 2] combined with the nonequilibrium Green’s function (NEGF) formalism [3, 4] have been widely recognized to be highly advantageous for analyzing the electron transport properties of nanostructures
We have developed an efficient numerical calculation code for ab-initio electron transport with 2D interfaces based on DFT and the NEGF formalism in atomically localized basis sets
Summary
Recent technological advances have made it possible to fabricate nanometer-scale devices. Metal-semiconductor-metal heterostructures are one of the most important systems for nanodevices such as field effect transistors (FETs) and capacitors. This system has been studied intensively to clarify the electronic states of interfaces, which determine the performance of nanometerscale electronic devices. For two-dimensional (2D) interfaces, since the electron transport properties depend on the incident electron energy across the interfaces and on the 2D momentum parallel to the interfaces, the computational load for calculating the Green’s functions at each incident energy using a 2D Bloch wave vector has become severely demanding
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