VTAnDeM: A python toolkit for simultaneously visualizing phase stability, defect energetics, and carrier concentrations of materials

Abstract

Phase stability, defect formation energies, and carrier concentrations are closely interrelated features of semiconductors. Due to their joint dependence on the multidimensional chemical potential space, it is challenging to quantitatively establish patterns between these quantities in a given semiconductor, especially when the semiconductor is comprised of multiple elements. To enable synchronous visualization and analysis of these complementary material properties and their interdependence, we developed the Visualization Toolkit for Analyzing Defects in Materials (VTAnDeM). This python-based toolkit allows users to interactively explore how defect formation energies and carrier concentrations vary across the composition and chemical potential spaces of multicomponent semiconductors. Here, we illustrate the computational workflow that employs VTAnDeM as a post-processing tool for first-principles calculations and describe the data organization and theory underlying the visualization scheme. We believe that this software will serve as a useful tool for simultaneously visualizing the often complex and non-intuitive chemical potential – defect – carrier concentration phase space of semiconductors. Program summaryProgram Title: VTAnDeM – Visualization Toolkit for Analyzing Defects in MaterialsCPC Library link to program files:https://doi.org/10.17632/hz7dyc489v.1Developer's repository link:https://github.com/ertekin-research-group/VTAnDeMLicensing provisions: MIT LicenseProgramming language: PythonNature of problem: Defect thermodynamics are often studied from the perspective of phase stability and defect formation energetics using first-principles calculations. The results are comparable to experimentally-measurable carrier concentrations. However, visualizing all properties simultaneously by exploring the multidimensional chemical phase space is not trivial.Solution method: VTAnDeM offers a graphical interface that allows the user to interact directly with the chemical phase space of a given material and to visualize the defect formation energetics and ensuing carrier concentrations. The computational methods derive from standard defect theory within the supercell approach. The synchronous visualization scheme provides a streamlined approach to analyzing defect-related properties in semiconductors and insulators, all in real time.Additional comments including restrictions and unusual features: Required packages, installation, and tutorials can be found on the Github page.