Abstract
This communication presents a theoretical analysis of certain optical properties of the CaAlSiN3 (CASN) crystal through first principles calculation. For the first time, this work validates the optical properties of the crystal performed using Quantum ESPRESSO (Acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) Plane Wave Self Consistent Field (PWscf). The calculated optical joint density of states show that the absorption begins at 4.8 eV and exhibits two sharp peaks and one broad peak at 48 nm, 64 nm, and 170 nm. The absorption range is in good agreement with our experimental observations. The dielectric function shows electric polarization between the 2p state of nitrogen and 3d state of calcium. The crystal’s static refractive index is 1.87 with a maximum value of 6.4 in the visible region, which is optimal for optical devices. The absorption coefficient confirms experimentally comparable optical states with no notable anisotropy.
Published Version
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