Elsevier, Journal of Alloys and Compounds, (647), p. 906-910, 2015
DOI: 10.1016/j.jallcom.2015.06.184
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We show that Li2Se:Te is a potential neutron scintillator material based on density functional calculations. Li2Se exhibits a number of properties favorable for efficient neutron detection, such as a high Li concentration for neutron absorption, a small effective atomic mass and a low density for reduced sensitivity to background gamma rays, and a small band gap for a high light yield. Our calculations show that Te doping should lead to the formation of deep acceptor complex VLi- TeSe, which can facilitate efficient light emission, similar to the emission activation in Te doped ZnSe.