GW-BSE Workflows for High-Throughput Study of Ultra-Wide Band Gap Materials

Ultra-Wide band gap (UWBG) materials present an exciting area of research in high-power and RF electronics, deep-ultra-violet optoelectronics, and quantum information science. However, the investigation of the fundamental properties of UWBG materials and their heterostructures, such as impact-ionization rates, band gaps, band offsets, and point defect energy levels, is an enormously challenging task due to the vast configuration space associated with these studies. We develop an open-source python code, <i>pyGWBSE</i>, for performing automated first-principles calculations within the <i>GW</i>-BSE framework to investigate the fundamental properties of UWBG materials and their heterostructures in a high-throughput manner. We show how <i>pyGWBSE</i> tackles the two main challenges of developing high-throughput <i>GW-BSE</i> frameworks, namely the convergence of the interdependent simulations parameters and the optimization of the computational cost associated with the multi-step simulations. Lastly, we use the <i>pyGWBSE</i> to compare the computed properties of diamond with those measured experimentally and also present the <i>pyGWBSE</i> predicted properties of scores of Al_1-xB_xN alloy structures.