High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

Abstract

For the purpose of creating a database of electronic structures of all the known inorganic compounds, we have developed a computational framework based on high-throughput ab initio calculations (AFLOW) and an online repository (www.aflowlib.org). In this article, we report the first step of this task: the calculation of band structures for 7439 compounds intended for the research of scintillator materials for gamma-ray radiation detection. Data-mining is performed to select the candidates from 193 456 compounds compiled in the Inorganic Crystal Structure Database. Light yield and scintillation non-proportionality are predicted based on semiempirical band gaps and effective masses. We present a list of materials, potentially bright and proportional, and focus on those exhibiting small effective masses and effective mass ratios.