Issue 13, 2019

First principles study for band engineering of KNbO3 with 3d transition metal substitution

Abstract

First principles calculations in the framework of density functional theory (DFT) were performed to tune the electronic structures of wide gap KNbO3 through 3d transition metal substitution, using PBE and HSE06 functionals for the exchange correlation potentials. While PBE functionals are suitable for structural and energetic properties, HSE06 is more reliable for band structure calculations. Impurity bands owing to V, Mn, or Fe are present in the forbidden gap, leading to effective reduction of optical gaps via multiple wavelength absorption. It is discovered that Ti and Cr doped systems are suitable for n type transparent conducting oxide (TCO), the Ni doped system for highly desirable p type TCO, and the Cu doped system is an excellent candidate for p type optical absorber layers. This work provides a systematic and overall perspective on the effects and associated mechanisms of transition metal doping or alloying, thus helping exploitation of perovskite oxides as potential key materials for photovoltaic and transparent photonic applications.

Graphical abstract: First principles study for band engineering of KNbO3 with 3d transition metal substitution

Supplementary files

Article information

Article type
Paper
Submitted
12 Jan 2019
Accepted
13 Feb 2019
First published
06 Mar 2019
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2019,9, 7551-7559

First principles study for band engineering of KNbO3 with 3d transition metal substitution

Y. Liang and G. Shao, RSC Adv., 2019, 9, 7551 DOI: 10.1039/C9RA00289H

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements