Open AccessFirst-principles study on cation-doped Lu2Si2O7
Author(s) -
Ling Lin,
Jiajie Zhu,
Fang Hong
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.147101
Subject(s) - dopant , scintillator , scintillation , oxygen , doping , materials science , yield (engineering) , chemical physics , vacancy defect , atomic physics , condensed matter physics , optoelectronics , physics , optics , metallurgy , quantum mechanics , detector
Lu2Si2O7: Ce (LPS: Ce) is a well-known scintillator due to its excellent scintillation properties such as high light yield and fast decay time. However, the oxygen vacancies would degrade its scintillation properties. In this paper, we perform first-principles investigation on the stabilities of Li, Na, Mg and Ca in LPS and their influences on the oxygen vacancy. We focus on the defect formation energies and densities of states. It is found that the dopants occupy interstitial sites under oxygen-poor limit. They can suppress oxygen vacancies due to the requirement of charge balance. We discuss the influence of dopants on the density of states of perfect LPS.