Structure, electronic and thermoelectric properties of XCuOTe (X: Bi, Ce, La) by density functional theory

To lessen the energy crisis, one of the imperative ways out is to exploit the waste energy, in particular, waste heat. To make use of waste heat, among many ways the most appropriate and simplest one is the application of thermoelectric (TE) materials, as it does not require any appreciable changes...

Full description

Saved in:

Bibliographic Details
Main Author:	Mohd. Amin, Muhammad Azim Izzuddin
Format:	Thesis
Language:	English
Published:	2017
Subjects:	QD Chemistry
Online Access:	http://eprints.utm.my/id/eprint/78237/1/MuhammadAzimIzzuddinMFS2017.pdf
Tags:	Add Tag No Tags, Be the first to tag this record!

id	my-utm-ep.78237
record_format	uketd_dc
spelling	my-utm-ep.782372018-07-30T08:51:32Z Structure, electronic and thermoelectric properties of XCuOTe (X: Bi, Ce, La) by density functional theory 2017-02 Mohd. Amin, Muhammad Azim Izzuddin QD Chemistry To lessen the energy crisis, one of the imperative ways out is to exploit the waste energy, in particular, waste heat. To make use of waste heat, among many ways the most appropriate and simplest one is the application of thermoelectric (TE) materials, as it does not require any appreciable changes in the industrial as well as domestic appliance technology. Although TE materials are recently investigated for refrigeration and power generation applications, the key issue of their limited applications is the development of high-performance TE materials. Oxytellurides are considered potential TE materials because of their aligned electronic bandgap energy. However, the exploration of a new and low cost material within a short period is very challenging. In this work, XCuOTe (X= Bi, Ce, and La) oxytellurides are investigated with a computational technique based on density functional theory (DFT) together with semi-empirical Boltzmann theory. Calculations are performed using the full potential linear augmented plane wave (FPLAPW) method implemented in WIEN2k package and BoltzTraP package. The quality of the DFT results is comprehensively dependent on the chosen form of the exchangecorrelation functionals. To obtain more precise results, different exchange-correlation functionals such as local density approximation (LDA), generalized gradient approximation (GGA), Wu-Cohen (WC-GGA) and modified Becke-Johnson (mBJ) potential are used. The obtained results for structural parameters are in good agreement with the available reported experimental and theoretical results in the literature. Based on the band structure calculations, BiCuOTe and LaCuOTe show their semiconducting behavior whereas CeCuOTe exhibits its metallic disposition. In line analysis of the obtained thermoelectric properties, results show that BiCuOTe and LaCuOTe are potential thermoelectric materials with higher Seebeck coefficients, electronic conductivities and power factor, S2a, values. 2017-02 Thesis http://eprints.utm.my/id/eprint/78237/ http://eprints.utm.my/id/eprint/78237/1/MuhammadAzimIzzuddinMFS2017.pdf application/pdf en public http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:105114 masters Universiti Teknologi Malaysia, Faculty of Science Faculty of Science
institution	Universiti Teknologi Malaysia
collection	UTM Institutional Repository
language	English
topic	QD Chemistry
spellingShingle	QD Chemistry Mohd. Amin, Muhammad Azim Izzuddin Structure, electronic and thermoelectric properties of XCuOTe (X: Bi, Ce, La) by density functional theory
description	To lessen the energy crisis, one of the imperative ways out is to exploit the waste energy, in particular, waste heat. To make use of waste heat, among many ways the most appropriate and simplest one is the application of thermoelectric (TE) materials, as it does not require any appreciable changes in the industrial as well as domestic appliance technology. Although TE materials are recently investigated for refrigeration and power generation applications, the key issue of their limited applications is the development of high-performance TE materials. Oxytellurides are considered potential TE materials because of their aligned electronic bandgap energy. However, the exploration of a new and low cost material within a short period is very challenging. In this work, XCuOTe (X= Bi, Ce, and La) oxytellurides are investigated with a computational technique based on density functional theory (DFT) together with semi-empirical Boltzmann theory. Calculations are performed using the full potential linear augmented plane wave (FPLAPW) method implemented in WIEN2k package and BoltzTraP package. The quality of the DFT results is comprehensively dependent on the chosen form of the exchangecorrelation functionals. To obtain more precise results, different exchange-correlation functionals such as local density approximation (LDA), generalized gradient approximation (GGA), Wu-Cohen (WC-GGA) and modified Becke-Johnson (mBJ) potential are used. The obtained results for structural parameters are in good agreement with the available reported experimental and theoretical results in the literature. Based on the band structure calculations, BiCuOTe and LaCuOTe show their semiconducting behavior whereas CeCuOTe exhibits its metallic disposition. In line analysis of the obtained thermoelectric properties, results show that BiCuOTe and LaCuOTe are potential thermoelectric materials with higher Seebeck coefficients, electronic conductivities and power factor, S2a, values.
format	Thesis
qualification_level	Master's degree
author	Mohd. Amin, Muhammad Azim Izzuddin
author_facet	Mohd. Amin, Muhammad Azim Izzuddin
author_sort	Mohd. Amin, Muhammad Azim Izzuddin
title	Structure, electronic and thermoelectric properties of XCuOTe (X: Bi, Ce, La) by density functional theory
title_short	Structure, electronic and thermoelectric properties of XCuOTe (X: Bi, Ce, La) by density functional theory
title_full	Structure, electronic and thermoelectric properties of XCuOTe (X: Bi, Ce, La) by density functional theory
title_fullStr	Structure, electronic and thermoelectric properties of XCuOTe (X: Bi, Ce, La) by density functional theory
title_full_unstemmed	Structure, electronic and thermoelectric properties of XCuOTe (X: Bi, Ce, La) by density functional theory
title_sort	structure, electronic and thermoelectric properties of xcuote (x: bi, ce, la) by density functional theory
granting_institution	Universiti Teknologi Malaysia, Faculty of Science
granting_department	Faculty of Science
publishDate	2017
url	http://eprints.utm.my/id/eprint/78237/1/MuhammadAzimIzzuddinMFS2017.pdf
_version_	1747817940623818752

Structure, electronic and thermoelectric properties of XCuOTe (X: Bi, Ce, La) by density functional theory

Similar Items