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

Ramy Nashed; Walid M I Hassan; Yehea Ismail; Nageh K Allam

doi:10.1039/c2cp43492j

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

Phys Chem Chem Phys. 2013 Feb 7;15(5):1352-7. doi: 10.1039/c2cp43492j.

Authors

Ramy Nashed¹, Walid M I Hassan, Yehea Ismail, Nageh K Allam

Affiliation

¹ Electronics Engineering Department, School of Sciences and Engineering, The American University in Cairo, New Cairo 11835, Egypt.

PMID: 23243661
DOI: 10.1039/c2cp43492j

Abstract

The band structure and bandgap of Ta(2)O(5) 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.