Optical and electronic properties of niobium oxynitrides with various N/O ratios: insights from first-principles calculations

Tamer S. El-Shazly; Walid M. Hassan; Sayed S. Abd-el-Rehim; Nageh K. Allam

doi:10.1117/1.JPE.8.026501

6 June 2018 Optical and electronic properties of niobium oxynitrides with various N/O ratios: insights from first-principles calculations

Tamer S. El-Shazly, Walid M. Hassan, Sayed S. Abd-el-Rehim, Nageh K. Allam

Author Affiliations +

Journal of Photonics for Energy, Vol. 8, Issue 2, 026501 (June 2018). https://doi.org/10.1117/1.JPE.8.026501

Abstract

The electronic and optical properties of niobium oxynitride (NbON) complexes as a function of the N/O ratio were examined using the Perdew–Burke–Ernzerhof exchange–correlation functional of density functional theory. The investigated NbON complexes (i.e., pristine NbON crystal and Nb16O16N16, Nb16O15N17, Nb16O14N18, Nb16O17N15, and Nb16O18N14 super crystals) were found to be indirect bandgap semiconductors. Varying the N/O ratio reallocates the band edges, giving rise to redshifts in the absorption spectra at higher N/O ratios. Partial density of states calculations showed valence band dependency on the N 2p orbital energy, with the conduction band predominantly composed of Nb 4d states. The dielectric constant and refractive index of pristine NbON are found to be comparable to those of isostructural TaON, and varying the N/O ratio leads to a significant improvement in the optical properties of the studied systems.

Citation Download Citation

Tamer S. El-Shazly, Walid M. Hassan, Sayed S. Abd-el-Rehim, and Nageh K. Allam "Optical and electronic properties of niobium oxynitrides with various N/O ratios: insights from first-principles calculations," Journal of Photonics for Energy 8(2), 026501 (6 June 2018). https://doi.org/10.1117/1.JPE.8.026501

Received: 2 January 2018; Accepted: 22 May 2018; Published: 6 June 2018

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available