Electronic and optical properties of pure and Ce3+-doped CaS single crystals: a first-principles prediction

doi:10.1088/1674-1056/19/11/117103

中国物理B ›› 2010, Vol. 19 ›› Issue (11): 117103-117104.doi: 10.1088/1674-1056/19/11/117103

Electronic and optical properties of pure and Ce³⁺-doped CaS single crystals: a first-principles prediction

陈中钧¹, 田东斌²

(1)Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China; (2)School of Microelectronic and Solid-State Electronic, University of Electronic Science and Technology of China, Chengdu 610054, China

收稿日期:2010-05-05 修回日期:2010-05-26 出版日期:2010-11-15 发布日期:2010-11-15

Electronic and optical properties of pure and Ce³⁺-doped CaS single crystals: a first-principles prediction

Chen Zhong-Jun(陈中钧)^a)† and Tian Dong-Bin(田东斌)^b)

^a Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China; ^b School of Microelectronic and Solid-State Electronic, University of Electronic Science and Technology of China, Chengdu 610054, China

Received:2010-05-05 Revised:2010-05-26 Online:2010-11-15 Published:2010-11-15

摘要/Abstract

摘要： This paper investigates the electronic and optical properties for pure and Ce³⁺-doped CaS crystals by using the first-principles total energy calculations. The results show that CaS:Ce has a direct band gap of 2.16 eV, and the top of the valence band is determined by S 3p states and the bottom of the conduction band is determined by Ce 4f states, respectively. Our results validate that the yellow emission from CaS:Ce is produced by doped cerium and the green emission quenches at 12.5% cerium concentration. The Ce-S bond shows more covalent character than the Ca-S bond.

Abstract: This paper investigates the electronic and optical properties for pure and Ce³⁺-doped CaS crystals by using the first-principles total energy calculations. The results show that CaS:Ce has a direct band gap of 2.16 eV, and the top of the valence band is determined by S 3p states and the bottom of the conduction band is determined by Ce 4f states, respectively. Our results validate that the yellow emission from CaS:Ce is produced by doped cerium and the green emission quenches at 12.5% cerium concentration. The Ce–S bond shows more covalent character than the Ca–S bond.

Key words: CaS:Ce, density functional theory, electronic properties, optical properties

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.Ps (Other inorganic compounds) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

陈中钧, 田东斌. Electronic and optical properties of pure and Ce³⁺-doped CaS single crystals: a first-principles prediction[J]. 中国物理B, 2010, 19(11): 117103-117104.

Chen Zhong-Jun(陈中钧) and Tian Dong-Bin(田东斌). Electronic and optical properties of pure and Ce³⁺-doped CaS single crystals: a first-principles prediction[J]. Chin. Phys. B, 2010, 19(11): 117103-117104.

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Electronic and optical properties of pure and Ce³⁺-doped CaS single crystals: a first-principles prediction

Electronic and optical properties of pure and Ce³⁺-doped CaS single crystals: a first-principles prediction

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