Structural and Optical Properties of CdSiP2 and CdSiAs2 Nonlinear Optical Materials
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Structural and Optical Properties of CdSiP2 and CdSiAs2 Nonlinear Optical Materials

Authors: N. N. Omehe

Abstract:

CdSiP2 and CdsiAs2 are nonlinear optical materials for near and mid-infrared applications. Density functional theory has been applied to study the structure, band gap, and optical properties of these materials. The pseudopotential method was used in the form of projector augmented wave (PAW) and norm-conserving, the band structure calculations yielded a band gap of 1.55 eV and 0.88 eV for CdSiP2 and CdsiAs2 respectively. The values of ε1(ω)  from the doelectric function calculations are 15 and 14.9 CdSiP2 and CdsiAs2 respectively.

Keywords: Band structure, chalcopyrite, near-infrared materials, mid-infrared materials, nonlinear material, optical properties.

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