High Throughput Simulation On The Impurity-Vacancy Diffusion Mechanism Using First-Principles Calculations.

First principle calculations are a convenient and cost effective procedure to obtain the properties of the new and optimized materials required to solve the challenges of the next generation of semiconductor devices. But, even with reliable tools, the computation of the vacancy intermediated impurity diffusion can be challenging, especially in alloys. This work shows an algorithm to automate the process of such calculation by implementing a methodology to compute ring mechanisms in generic materials. Results for semiconductor (namely, Ge diffusion in Si and As diffusion in a Si0.5Ge0.5 random alloy) and non-semiconductor materials (Al diffusion in TiN) are shown. The results stress both a) the importance of the ring mechanism in understanding the diffusivity of impurities in crystalline materials, and b) the need for automatic algorithms that deal with the complexity of sampling and generating consistent configurations for such calculations.