Abinitio Study on Ti Based Mxene Materials for Solar Cell Applications - Couverture souple

Jayalakshmi, D S; Jashni, Jerit G

 
9786209586774: Abinitio Study on Ti Based Mxene Materials for Solar Cell Applications
Couverture souple
ISBN 10 : 6209586775 ISBN 13 : 9786209586774
Editeur : LAP Lambert Academic Publishing, 2026

Synopsis

This work presents a first-principles study of the structural, electronic, and optical properties of Ti-based MXene-derived compounds TiC¿.¿Si¿.¿, TiC¿.¿Se¿.¿, and TiSi¿.¿Se¿.¿ in bulk and layered forms. Calculations were performed using the FP-LAPW method within density functional theory as implemented in WIEN2k, employing the non-spin-polarized PBE functional. Structural optimization confirms that all compounds crystallize in the stable cubic phase with space group Fm-3m (#225). Electronic band structures and density of states reveal metallic behavior with no band gap at the Fermi level. The dominant contribution near the Fermi energy arises from Ti-3d states, with significant hybridization from C-2p, Si-3p, and Se-4p orbitals. Optical properties including dielectric function, refractive index, reflectivity, and absorption coefficient indicate strong absorption in the visible region. Layered structures exhibit reduced reflectivity and anisotropic optical response, enhancing light absorption. Among the studied materials, TiC¿.¿Si¿.¿ shows a high infrared refractive index, suggesting improved light-matter interaction. These findings highlight the potential of layered Ti materials.

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Éditeur
LAP Lambert Academic Publishing
Date d'édition
2026
Langue
anglais
ISBN 10 
6209586775
ISBN 13 
9786209586774
Reliure
Broché
Nombre de pages
68
Coordonnées du fabricant
non disponible
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