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Title: Dispersion of the linear and nonlinear optical susceptibilities of the CuAl(S{sub 1–x}Se{sub x})₂ mixed chaclcopyrite compounds

Based on the electronic band structure, we have calculated the dispersion of the linear and nonlinear optical susceptibilities for the mixed CuAl(S{sub 1–x}Se{sub x})₂ chaclcopyrite compounds with x=0.0, 0.25, 0.5, 0.75, and 1.0. Calculations are performed within the Perdew-Becke-Ernzerhof general gradient approximation. The investigated compounds possess a direct band gap of about 2.2 eV (CuAlS₂), 1.9 eV (CuAl(S₀.₇₅Se₀.₂₅)₂), 1.7 eV (CuAl(S₀.₅Se₀.₅)₂), 1.5 eV (CuAl(S₀.₂₅Se₀.₇₅)₂), and 1.4 eV (CuAlSe₂) which tuned to make them optically active for the optoelectronics and photovoltaic applications. These results confirm that substituting S by Se causes significant band gaps' reduction. The optical function's dispersion ε₂{sup xx}(ω) and ε₂{sup zz}(ω)/ε₂{sup xx}(ω), ε₂{sup yy}(ω), and ε₂{sup zz}(ω) was calculated and discussed in detail. To demonstrate the effect of substituting S by Se on the complex second-order nonlinear optical susceptibility tensors, we performed detailed calculations for the complex second-order nonlinear optical susceptibility tensors, which show that the neat parents compounds CuAlS₂ and CuAlSe₂ exhibit | χ₁₂₂²}(-2ω;ω;ω) | as the dominant component, while the mixed alloys exhibit | χ₁₁₁²(-2ω;ω;ω) | as the dominant component. The features of | χ₁₂₃²}(-2ω;ω;ω) | and | χ{sub 111}²}(-2ω;ω;ω) | spectra were analyzed on the basis of the absorptive part of the corresponding dielectric functionmore » ε₂(ω) as a function of both ω/2 and ω.« less
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. New Technologies - Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)
  2. (Malaysia)
  3. College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China)
  4. (Estonia)
  5. Council of Scientific and Industrial Research—National Physical Laboratory Dr. K S Krishnan Marg, New Delhi 110012 (India)
Publication Date:
OSTI Identifier:
22305934
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM COMPOUNDS; CHALCOPYRITE; COMPUTERIZED SIMULATION; COPPER COMPOUNDS; DIELECTRIC MATERIALS; DISPERSIONS; ELECTRONIC STRUCTURE; EV RANGE; NONLINEAR PROBLEMS; PHOTOVOLTAIC EFFECT; SELENIUM COMPOUNDS; SPECTRA; SULFUR COMPOUNDS