An Informatics Software Stack for Point Defect-Derived Opto-Electronic Properties: The Asphalt Project

TL;DR

This paper introduces an informatics and simulation framework designed to accelerate the discovery and optimization of opto-electronic properties in materials, focusing on point defect effects, thereby reducing development time and costs.

Contribution

It presents a novel software stack combining informatics and simulation tools specifically for point defect-derived opto-electronic properties in materials.

Findings

Accelerates materials discovery process

Reduces cost and time in materials development

Enables new research frontiers in defect engineering

Abstract

Computational acceleration of performance-metric-based materials discovery via high-throughput screening and machine learning methods is becoming widespread. Nevertheless, development and optimization of the opto-electronic properties that depend on dilute concentrations of point defects in new materials have not significantly benefited from these advances. Here, we present an informatics and simulation suite to computationally accelerate these processes. This will enable faster and more fundamental materials research, and reduce the cost and time associated with the materials development cycle. Analogous to the new avenues enabled by current first-principles-based property databases, this type of framework will open entire new research frontiers as it proliferates.