Issue 5, 2013
From the journal:

Physical Chemistry Chemical Physics

Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)

Ramy Nashed,ac   Walid M. I. Hassan,b   Yehea Ismailc  and  Nageh K. Allam*c  

* Corresponding authors

a Electronics Engineering Department, School of Sciences and Engineering, The American University in Cairo, New Cairo 11835, Egypt

b Department of Chemistry, Cairo University, Giza 12311, Egypt

c Energy Materials Lab (EML), School of Sciences and Engineering, The American University in Cairo, New Cairo 11835, Egypt
E-mail: nageh.allam@aucegypt.edu
Fax: +20 2 2795 7565

Abstract

The band structure and bandgap of Ta2O5 are extremely controversial issues. Herein, the use of a hybrid functional reduces the error in bandgap estimation from 95% to 5% resulting in a bandgap of 3.7 eV. This is expected to help controlling the electronic and structural properties of the material.

Graphical abstract: Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)

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Article information

DOI
https://doi.org/10.1039/C2CP43492J
Article type
Communication
Submitted
03 Oct 2012
Accepted
26 Nov 2012
First published
14 Dec 2012

Phys. Chem. Chem. Phys., 2013,15, 1352-1357

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Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5)

R. Nashed, W. M. I. Hassan, Y. Ismail and N. K. Allam, Phys. Chem. Chem. Phys., 2013, 15, 1352 DOI: 10.1039/C2CP43492J

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