Physical characteristics of CdZrO3 perovskite at different pressure for optoelectronic application

Marryam Aslam; Aslam Khan; M. Asghar Hashmi; M. Sajjad; Eman Algrafy; Ghulam M. Mustafa; Asif Mahmood; Shahid M. Ramay

doi:10.1016/j.jmrt.2020.06.086

Physical characteristics of CdZrO₃ perovskite at different pressure for optoelectronic application

Marryam Aslam, Aslam Khan, M. Asghar Hashmi, M. Sajjad, Eman Algrafy, Ghulam M. Mustafa, Asif Mahmood, Shahid M. Ramay

Research output: Journal Publication › Article › peer-review

30 Citations (Scopus)

Abstract

A comprehensive investigation of the physical characteristics of any material provides beneficial information regarding its application viewpoint in different industries. Herein, we report the tunable mechanical and optoelectronic properties of cubic CdZrO₃ under variable pressure up to 80 GPa using density functional theory (DFT). The pressure-induced band gap engineering reveals a fantastic fact of transformation of the indirect to direct band gap with increasing pressure. The dielectric response disclosed that optical parameters dragged towards higher energy with an increase of pressure, which unveiled the potential of CdZrO₃ for optoelectronic applications. Effective change in optoelectronic is attributed to indirect to direct band gap transition. This study provides a gateway to how the optoelectronic properties of cubic CdZrO₃ could be tuned by employing external pressure.

Original language	English
Pages (from-to)	9965-9971
Number of pages	7
Journal	Journal of Materials Research and Technology
Volume	9
Issue number	5
DOIs	https://doi.org/10.1016/j.jmrt.2020.06.086
Publication status	Published - 2020
Externally published	Yes

Keywords

Band gap engineering
Density functional theory
Mechanical properties
Optoelectronic properties

ASJC Scopus subject areas

Ceramics and Composites
Biomaterials
Surfaces, Coatings and Films
Metals and Alloys

Access to Document

10.1016/j.jmrt.2020.06.086

Cite this

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title = "Physical characteristics of CdZrO3 perovskite at different pressure for optoelectronic application",

abstract = "A comprehensive investigation of the physical characteristics of any material provides beneficial information regarding its application viewpoint in different industries. Herein, we report the tunable mechanical and optoelectronic properties of cubic CdZrO3 under variable pressure up to 80 GPa using density functional theory (DFT). The pressure-induced band gap engineering reveals a fantastic fact of transformation of the indirect to direct band gap with increasing pressure. The dielectric response disclosed that optical parameters dragged towards higher energy with an increase of pressure, which unveiled the potential of CdZrO3 for optoelectronic applications. Effective change in optoelectronic is attributed to indirect to direct band gap transition. This study provides a gateway to how the optoelectronic properties of cubic CdZrO3 could be tuned by employing external pressure.",

keywords = "Band gap engineering, Density functional theory, Mechanical properties, Optoelectronic properties",

author = "Marryam Aslam and Aslam Khan and {Asghar Hashmi}, M. and M. Sajjad and Eman Algrafy and Mustafa, {Ghulam M.} and Asif Mahmood and Ramay, {Shahid M.}",

note = "Publisher Copyright: {\textcopyright} 2020 Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).",

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AU - Aslam, Marryam

AU - Khan, Aslam

AU - Asghar Hashmi, M.

AU - Sajjad, M.

AU - Algrafy, Eman

AU - Mustafa, Ghulam M.

AU - Mahmood, Asif

AU - Ramay, Shahid M.

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