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First-principles calculations on structure and electronic properties of α-zirconium hydrogen phosphate

Published online by Cambridge University Press:  15 July 2019

V. W. Elloh ,
Soni Mishra ,
A. Yaya  and
Abhishek Kumar Mishra Open the ORCID record for Abhishek Kumar Mishra [Opens in a new window]
V. W. Elloh
Affiliation:
Department of Allied Sciences (Physics), School of Engineering, University of Petroleum and Energy Studies (UPES), Dehradun, India Department of Materials Science and Engineering, University of Ghana, Legon, Ghana
Soni Mishra*
Affiliation:
Department of Physics, Graphic Era Hill University, Dehradun248002, India
A. Yaya*
Affiliation:
Department of Materials Science and Engineering, University of Ghana, Legon, Ghana
Abhishek Kumar Mishra*
Affiliation:
Department of Allied Sciences (Physics), School of Engineering, University of Petroleum and Energy Studies (UPES), Dehradun, India
*
*Corresponding Author’s Email: [email protected]; [email protected] (Abhishek K Mishra), [email protected] (Abu Yaya)
*Corresponding Author’s Email: [email protected]; [email protected] (Abhishek K Mishra), [email protected] (Abu Yaya)
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Abstract

Layered zirconium hydrogen phosphate intercalation compounds can be easily tuned, leading to potential applications in many fields, specifically by introducing them in different polymeric composites as nanofillers. Employing first-principles density functional theory based calculations, we have investigated ground state electronic structure properties of α-zirconium hydrogen phosphate (α-ZrP). We discuss the structure and electronic band structure, where projected density of states calculations have been discussed to understand the different atomic orbitals contributions to electronic bands. ZrP has numerous properties of interest for use in many semiconductor device structures, specifically, layered zirconium hydrogen phosphate has substantial promise for both optical devices and for high power electronics due to its large direct band gap. Our structural calculations suggest that layered zirconium hydrogen phosphate exhibits monoclinic structure. The calculated structural parameters and band gap are in good agreement with available experimental data.

Keywords

crystalelectronic structuremodelingsimulation
Type
Articles
Information
MRS Advances , Volume 4 , Issue 50: Broader Impact/Characterization, Processing and Theory , 2019 , pp. 2699 - 2707
Copyright
Copyright © Materials Research Society 2019 

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