ELECTRONIC STRUCTURE CALCULATION OF Na2He: Structural, electronic, optical and Thermoelectric properties of Na2He - Couverture souple

Jayalakshmi, D. S.; Suganya, B.

 
9786207841936: ELECTRONIC STRUCTURE CALCULATION OF Na2He: Structural, electronic, optical and Thermoelectric properties of Na2He
Couverture souple
ISBN 10 : 620784193X ISBN 13 : 9786207841936
Editeur : LAP LAMBERT Academic Publishing, 2024

Synopsis

A computational investigation over structural and electronic properties of Na2He using WIEN2K code by means of Full-potential (FP) Linearized Augmented Plane Wave (LAPW) method using DFT (Density Functional Theory) have been analyzed. In order to acquire a reasonable description of the structural, electronic, optical and thermal properties of the compound Na2He have been computed. Further on this study we made surface structure of this compound by creating a supercell with various thickness of layer and compared the properties with Na2He .The structural parameters viz., lattice constant, bond length, bond angles, the electronic parameters such as band gap, DOS, band structure and optical fundamental constants like dielectric function, optical conductivity refraction and reflectivity, thermoelectric properties have been computed and results agree well with the experimental studies and are similar to the compound used as reference which has been previously studied. The Na2He exhibit a direct band gap located at the Γ symmetry point of the Brillouin zone. These materials are favorable for opto-electronic devices.

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Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2024
Langue
anglais
ISBN 10 
620784193X
ISBN 13 
9786207841936
Reliure
Broché
Nombre de pages
52
Coordonnées du fabricant
non disponible
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