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

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.相稳定性、缺陷形成能与载流子浓度是半导体紧密关联的核心特性。由于这些特性共同依赖于多维化学势空间，在给定半导体中定量厘清各物理量间的关联模式极具挑战，针对多元素半导体而言尤为如此。为实现这些互补材料特性及其相互关联的同步可视化与分析，我们开发了材料缺陷分析可视化工具包（Visualization Toolkit for Analyzing Defects in Materials，VTAnDeM）。这款基于Python开发的工具包支持用户交互式探究多组分半导体中，缺陷形成能与载流子浓度如何随组分与化学势空间发生变化。本文阐述了将VTAnDeM作为第一性原理计算后处理工具的计算流程，并介绍了该可视化方案背后的数据组织方式与理论基础。我们认为，该软件将成为一款实用工具，可同步可视化半导体中往往复杂且反直觉的化学势-缺陷-载流子浓度相空间。