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Electronic structure, energy transport, and optical properties of halide scintillators

There are thousands of halides that are potentially useful as scintillator hosts. Establishing understanding of trends and fundamental mechanisms for energy transport is important for identifying those that are most likely to be useful. We report calculations of electronic structures in relation to energy transport and optical properties in halide scintillators. These include hybrid functional studies of rare earth activator energy levels, calculations of self-trapping energies of carriers, and electronic structures in relation to energy transport in elpasolites. We use the relationship between electronic structure and energy transport to suggest a path for identifying new high light output elpasolite scintillators. We also present the electronic structure for TlPbI3, which with activation is a potential low band gap scintillator.