Structural and Electronic Properties of Palladium and Palladium Doped Graphene

Sushil Karki¹

Section:Research Paper, Product Type: Journal-Paper
Vol.11 , Issue.5 , pp.37-42, Oct-2023

Online published on Oct 31, 2023

Copyright © Sushil Karki . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

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Abstract :
By using basic computational techniques, the structural and electronic properties of Palladium and Palladium doped graphene, which are sometimes difficult to measure experimentally, have been studied. As density of states plays a vital role in an analysis of physical properties of solids; thereby, we have utilized DFT in combine with general gradient approximation as implemented in the quantum espresso simulation package to study the band structure of palladium and palladium doped graphene. We found that the crystal structure of palladium in FCC (Face Centred Cubic). Our study showed that the valence and conduction band of graphene overlap each other meeting at a junction called dirac point (at Fermi level) concluding graphene a semi- metal. From the doped side of graphene, we found that, though the band structure is erratic, junction of the two curves intersect above the Fermi level (shifts by 0.7 eV). Also we found that the valence and conduction band overlap with a zero band gap making it a zero band gap semiconductor.

Key-Words / Index Term :
Fermi- Level, Dirac point, Zero band gap, Density Function Theory, Face centred Cubic, Generalized Gradient Approximation

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