The Electronic Band Structure and Optical Properties of the Nonlinear Optical Materials CdGeAs2 and CdGeP2

ABSTRACT

The materials CdGeAs₂ and CdGeP₂ are nonlinear optical materials with prospects in opto-electronic applications. The density functional theory (DFT+U) has been used to study their electronic band structure and optical properties. The pseudopotential method was utilized in conjunction with the projector Augmented wave (PAW). The norm-conserving pseudopotential was used for the structure optimization and optical properties caculation. The calculated band gap for CdGeAs₂ and CdGeP₂ are 0.35 eV abd 1.26 eV respectively. The computed  and refractive index n for CdGeAs₂ and CdGeP₂ 25.5 and 4.45; and 17 and 3.4 respectively.

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WSN 184 (2023) 38-50

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