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

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

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.

Keywords: CaS:Ce density functional theory electronic properties optical properties

Received: 05 May 2010
Revised: 26 May 2010
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Ps	(Other inorganic compounds)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

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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 2010 Chin. Phys. B 19 117103

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

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