Insights on optical and charge density properties of semiconducting chalcopyrites ZnAP2 (A = Si, Ge, Sn) using modified Becke-Johnson potential – A first principles study

The body centered tetragonal chalcopyrites ZnAP2 (A = Si, Ge, Sn) were explored by employing the full potential linearized augmented plane wave method towards the study of their unique electronic, optical and bonding properties. Our calculations show that the ZnSiP2, ZnGeP2, ZnSnP2 compounds are dir...

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Bibliographic Details
Published in:	Computational Condensed Matter Vol. 29; p. e00601
Main Authors:	Thahirunnisa, S.R., Shameem Banu, I.B., Mohamed Sheik Sirajuddeen, M., Lone, IkramUn Nabi
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01-12-2021
Subjects:	Absorption coefficient Dielectric functions Electronic band structure calculations FP - LAPW method mBJ method Optical conductivity Electronic band structure calculations mBJ method Absorption coefficient Dielectric functions FP - LAPW method Optical conductivity
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Summary:	The body centered tetragonal chalcopyrites ZnAP2 (A = Si, Ge, Sn) were explored by employing the full potential linearized augmented plane wave method towards the study of their unique electronic, optical and bonding properties. Our calculations show that the ZnSiP2, ZnGeP2, ZnSnP2 compounds are direct bandgap semiconductors. The spectral properties, such as total density of states and partial density of states are discussed in detail. The charge density and chemical bonding results predict the polar covalent nature of the Zn–P and A-P bonds. ZnGeP2 is predicted to have polar covalent nature less than the other. The variations of dielectric function, absorption coefficient, refractive index and optical conductivity indicate the influence of the Si, Ge and Sn. Possessing the direct band gap, high absorption capacity, low refractive index and high dielectric constant in the visible energy range imply that these chalcopyrites are suitable for optoelectronic applications. •The calculations were performed by employing the FP-LAPW using mBJ potential.•The energy formation for all these compounds was calculated for the first time.•The optical properties and electron charge density was predicted to understand the bonding properties which reveal the intriguing features with respect to their optical characteristics.•The results and predictions of the proposed work will pave way to the applications in optoelectronic applications.
ISSN:	2352-2143 2352-2143
DOI:	10.1016/j.cocom.2021.e00601