The First Principle Investigation for the Structural and Optoelectronics Properties of Tetragonal Compound CaCN 2

The present study deals with the structural, electronic and optical properties of CaCN 2 ternary compound. For the computation of structural, electronic and optical properties of the CaCN 2 , the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) exchange correlation within the fram...

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Bibliographic Details
Published in:Journal of physics. Conference series 2021-03, Vol.1849 (1), p.12026
Main Authors: Khan, K, Gaur, A, Ahuja, U, Soni, A, Sahariya, J
Format: Article
Language:English
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Summary:The present study deals with the structural, electronic and optical properties of CaCN 2 ternary compound. For the computation of structural, electronic and optical properties of the CaCN 2 , the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) exchange correlation within the framework of density functional theory as available in Wien2k code is used. Wien2k code is based on full potential linearized augmented plane wave method. The electronic properties are investigated in terms of energy band structure, partial and total density of states. Our investigation reveals the direct band gap nature of CaCN 2 with band gap of 1.66 eV. The optical behaviour CaCN 2 is explained through dielectric tensor, absorption, reflection and refraction spectra which show the utility of this compound in photovoltaic applications.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1849/1/012026