Linear optical properties of defective KDP with oxygen vacancy: First-principles calculations

doi:10.1088/1674-1056/24/7/077802

Abstract

The linear optical properties of potassium dihydrogen phosphate (KDP) with oxygen vacancy are investigated with first-principles density functional theory calculations. We use Heyd–Scuseria–Ernzerhof (HSE06) functional to calculate the linear optical properties because of its accuracy in the band gap calculation. Compared with the perfect KDP, we found that due to the defect states located at the band gap, the defective KDP with oxygen vacancy has new optical adsorption within the energy region from 4.8 eV to 7.0 eV (the corresponding wavelength region is from 258 nm to 177 nm). As a result, the oxygen vacancy can decrease the damage threshold of KDP crystal. It may give a direction to the KDP production for laser system.

Keywords: first-principles calculations potassium dihydrogen phosphate oxygen vacancy linear optical study

Received: 24 December 2014
Revised: 17 April 2015
Accepted manuscript online:

PACS:	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
	31.15.A-	(Ab initio calculations)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 11474123), the Natural Science Foundation of Jilin Province, China (Grant No. 20130101011JC), and the Fundamental Research Funds for Central Universities of China.

Corresponding Authors: Wang Xiao-Chun
E-mail: wangxiaochun@jlu.edu.cn

Cite this article:

Chen Xin (陈鑫), Zhao Qian-Qian (赵倩倩), Wang Xiao-Chun (王晓春), Chen Jun (陈军), Ju Xin (巨新) Linear optical properties of defective KDP with oxygen vacancy: First-principles calculations 2015 Chin. Phys. B 24 077802

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Linear optical properties of defective KDP with oxygen vacancy: First-principles calculations

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