First principles study on electronic structure and optical properties of SrI2 and SrI2: Eu

Hao Zheng; Fang Liu; Hang Yuan; Xiaoping Ouyang

doi:10.1117/12.2522767

10 May 2019 First principles study on electronic structure and optical properties of SrI₂ and SrI₂: Eu

Hao Zheng, Fang Liu, Hang Yuan, Xiaoping Ouyang

Proceedings Volume 11068, Second Symposium on Novel Technology of X-Ray Imaging; 1106808 (2019) https://doi.org/10.1117/12.2522767
Event: Second Symposium on Novel Technology of X-Ray Imaging, 2018, Hefei, China

Abstract

Based on the first principle of density functional theory, we study the band structure, electron density and optical properties of SrI₂ and SrI₂: Eu crystals. The exchange and correlation potential is calculated using the first principle of generalized gradient approximation (GGA). Our research results show that the crystal volume of SrI2 after doping has decreased; SrI₂and SrI₂: Eu crystals have band gaps of 3.909eV and 0.398eV, respectively, indicating that the electrons after doping transition from the valence band to the conduction band require less energy. Judging from the distribution of state density, the peak width of the valence band near the Fermi level increases, and the Eu doping adds a small peak to the valence band near the Fermi level. These phenomena show that doping can produce more visible scintillating photons when exposed to the same radiation. SrI₂ and SrI₂: Eu: the blue shift occurred on the absorption edge, the mixing reduced the absorption of low energy photons in the crystal as a whole. At the same time, in the high-energy area, the absorption coefficient rises from 110000cm^-1 to 130000cm^-1 , and doping with Eu increases the detection efficiency of the scintillation. This study can explain the increased detection efficiency of doped scintillation. The research in this paper provides the theoretical basis for the study of the mechanism of SrI₂ emission, and also provides the theoretical reference for the research of SrI₂ doping

Citation Download Citation

Hao Zheng, Fang Liu, Hang Yuan, and Xiaoping Ouyang "First principles study on electronic structure and optical properties of SrI₂ and SrI₂: Eu", Proc. SPIE 11068, Second Symposium on Novel Technology of X-Ray Imaging, 1106808 (10 May 2019); https://doi.org/10.1117/12.2522767

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available