Dispersion of the second harmonic generation from CdGa2X4 (X = S, Se) defect chalcopyrite: DFT calculations

被引:17
作者
Reshak, A. H. [1 ,2 ]
Khan, Saleem Ayaz [1 ]
机构
[1] Univ W Bohemia, New Technol Res Ctr, Plzen 30614, Czech Republic
[2] Univ Malaysia Perlis, Ctr Excellence Geopolymer & Green Technol, Sch Mat Engn, Kangar 01007, Perlis, Malaysia
关键词
Defect chalcopyrites; Birefringence; Nonlinear optical susceptibilities; OPTICAL-PROPERTIES; ELECTRONIC-STRUCTURE; CADMIUM THIOGALLATE; AB-INITIO; SPECTRA; SOLIDS; LAPW; 1ST;
D O I
10.1016/j.jallcom.2013.12.267
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
All electron full potential linear augmented plane wave method was used for calculating the nonlinear optical susceptibilities of CdGa2X4 (X = S, Se) within the framework of density functional theory. The exchange correlation potential was solved by recently developed modified Becke and Johnson (mBJ) approximation. The crystal structure of CdGa2S4 and CdGa2Se4 reveals a large uniaxial dielectric anisotropy ensuing the birefringence of -0.036 and -0.066 which make it suitable for second harmonic generation. The second order susceptibility vertical bar X-ifk((2))(omega)vertical bar and microscopic first hyperpolarizability beta(ijk)(omega) were calculated. The calculated vertical bar X-123((2))(omega)vertical bar and vertical bar X312((2))(omega)vertical bar static values for the dominant components found to be 18.36 pm/V and 22.23 pm/V for CdGa2S4 and CdGa2Se4. Both values shifted to be 60.12 pm/V and 108.86 pm/V at lambda = 1064 nm. The calculated values of beta(123)(omega) is 6.47 x 10 (30) esu at static limit and 12.42 x 10 (30) esu at lambda = 1064 nm for CdGa2S4, whereas it is 8.82 x 10 (30) esu at static limit and 20.51 x 10 (30) esu at lambda = 1064 nm for CdGa2Se4. The evaluation of second order susceptibilities and first hyperpolarizabilties suggest that CdGa2X4 possess huge second harmonic generation. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码:125 / 130
页数:6
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