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Type :article
Subject :QD Chemistry
ISSN :2468-0230
Main Author :Nurakma Natasya Md Jahangir Alam
Additional Authors :Afiq Radzwan
Title :Underlying mechanism of surface 001 cubic ATiO3 A Pb Sn in enhancing thermoelectric performance of thinfilm application using density functional theory
Place of Production :Shah Alam
Publisher :Fakulti Sains dan Matematik
Year of Publication :2021
Corporate Name :Universiti Pendidikan Sultan Idris
PDF Guest :Click to view PDF file

Abstract : Universiti Pendidikan Sultan Idris
PbTiO3 has emerged as a promising material for the thermoelectric application. In this study, we proposed to use density functional theory to investigate the underlying mechanism for improving the thermoelectric efficiency of ATiO3. The thermoelectric parameters of the designed surface structures have been obtained by using the Boltzmann transport equation approximation. The properties of the structure, electronic, and thermoelectricity were measured and analyzed. The surface (001) modification through the AO termination layer has increased the electrical conductivity, thus increasing the power factor. On the other hand, increasing the Seebeck coefficient, which is aided by declining thermal conductivity, which is aided by low thermopower, improves the figure of merit. It is shown that the thermoelectric performance of surface (001) SnTiO3 is higher as compared to PbTiO3 making it interesting towards lead-free materials in thin-film application

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