作者
Xiang-Yang Liu, Ghanshyam Pilania, Anjana Anu Talapatra, Christopher R Stanek, Blas Pedro Uberuaga
发表日期
2020/9/17
期刊
ACS Applied Materials & Interfaces
卷号
12
期号
41
页码范围
46296-46305
出版商
American Chemical Society
简介
Under radiative environments such as extended hard X- or γ-rays, degradation of scintillation performance is often due to irradiation-induced defects. To overcome the effect of deleterious defects, novel design mitigation strategies are needed to identify and design more resilient materials. The potential for band-edge engineering to eliminate the effect of radiation-induced defect states in rare-earth-doped perovskite scintillators is explored, taking Ce3+-doped LuAlO3 as a model material system, using density functional theory (DFT)-based DFT + U and hybrid Heyd–Scuseria–Ernzerhof (HSE) calculations. From spin-polarized hybrid HSE calculations, the Ce3+ activator ground-state 4f position is determined to be 2.81 eV above the valence band maximum in LuAlO3. Except for the oxygen vacancies which have a deep level inside the band gap, all other radiation-induced defects in LuAlO3 have shallow defect …
引用总数
20212022202320246653
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