Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials

TL;DR

This study uses first-principles modeling to explore the link between electronic band structure features and nonproportionality in scintillator materials, proposing a new approach for discovering proportional scintillators.

Contribution

It introduces a correlation between carrier effective mass and energy response based on band structure analysis, aiding in the identification of new scintillator materials.

Findings

Correlation between effective mass and nonproportionality in certain scintillators

Excitonic scintillators do not follow the same trend

Proposes a high-throughput method for discovering proportional scintillators

Abstract

The origin of nonproportionality in scintillator materials has been a long standing problem for more than four decades. In this manuscript, we show that, with the help of first principle modeling, the parameterization of the nonproportionality for several systems, with respect to their band structure curvature suggests a correlation between carrier effective mass and energy response. We attribute this correlation to the case where free electrons and holes are the major energy carriers. Excitonic scintillators do not show such a definitive trend. This model suggests a potential high-throughput approach for discovering novel proportional scintillators in the former class of materials.