CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
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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.
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Received: 05 May 2010
Revised: 26 May 2010
Accepted manuscript online:
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Ps
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(Other inorganic compounds)
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78.20.Ci
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(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
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Cite this article:
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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