Electronic structure engineering of elpasolites: Case of Cs2AgYCl6

Electronic structure engineering of elpasolite-based scintillators is explored for improving light yield and scintillation response. First-principles calculations of electronic structure, polarons, and Ce activator in Cs2AgYCl6 show that the electronegativity of constituent elements of a quaternary elpasolite compound can be manipulated to reduce the band gap and carrier self-trapping energy, which should lead to higher light yield and faster scintillation decay.