A First-Principles Density Functional Theory Based Framework for Barrier Material Screening

摘要

A first principles Density Functional Theory (DFT) based framework for barrier material screening is described. The vertical component of barrier resistance - a crucial component of via resistance difficult to access through experiments - is estimated by statistically averaging electron transmission from an ensemble of transport calculations in the Non-Equilibrium Greens Function (NEGF) formalism. The framework is successfully validated for the Ta.N, system using datasets in the literature. Use of the framework as a first step towards predictive barrier material screening is illustrated, by comparing Ta.N, with a different class of material.