Simulation of diffusion mechanism of noble metal atomic layer deposition

Computational methods act as a bridge between experiment and theory. They have been widely used for noble metals because noble metals play an important role in oxidation, reduction and hydrogenation reactions. Computational methods made it possible to predict the physical properties and microscopic...

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Main Author: Kwan, Jian Fu
Other Authors: Alfred Tok Iing Yoong
Format: Final Year Project
Language:English
Published: Nanyang Technological University 2021
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Online Access:https://hdl.handle.net/10356/147677
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Institution: Nanyang Technological University
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spelling sg-ntu-dr.10356-1476772023-03-04T15:45:01Z Simulation of diffusion mechanism of noble metal atomic layer deposition Kwan, Jian Fu Alfred Tok Iing Yoong School of Materials Science and Engineering MIYTok@ntu.edu.sg Engineering::Materials::Metallic materials::Alloys Computational methods act as a bridge between experiment and theory. They have been widely used for noble metals because noble metals play an important role in oxidation, reduction and hydrogenation reactions. Computational methods made it possible to predict the physical properties and microscopic interactions in noble metals. Computational methods include density functional theory (DFT) and they consist of two types of exchange-correlation functionals - local density approximation (LDA) and generalized gradient approximation (GGA). The objective of this project is to find the most appropriate combinations of substrate-film with the 5 noble metals. First-principles calculations based on DFT have been used to investigate the ideal functional method (PW91 or PBE), lattice and electronic structures, and the diffusion mechanism for the different noble metals (Pt, Pd, Ir, Rh, Ru). Functional method, PW91, is predicted to be the ideal method from the final energy at individual suitable cut-off energy and KPOINT. At temperature = 0 K, 6 substrate layers are determined from the final adhesion energy through cleaving surfaces of (111) and (001) on the respective noble metals. Results will be used to analyze the adhesion correlations between the noble metals, ultimately achieving the ideal arrangement of the 5 noble metals based on cohesive energy in atomic layer deposition process, thus forming an alloy. Bachelor of Engineering (Materials Engineering) 2021-04-10T14:47:44Z 2021-04-10T14:47:44Z 2021 Final Year Project (FYP) Kwan, J. F. (2021). Simulation of diffusion mechanism of noble metal atomic layer deposition. Final Year Project (FYP), Nanyang Technological University, Singapore. https://hdl.handle.net/10356/147677 https://hdl.handle.net/10356/147677 en application/pdf Nanyang Technological University
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Engineering::Materials::Metallic materials::Alloys
spellingShingle Engineering::Materials::Metallic materials::Alloys
Kwan, Jian Fu
Simulation of diffusion mechanism of noble metal atomic layer deposition
description Computational methods act as a bridge between experiment and theory. They have been widely used for noble metals because noble metals play an important role in oxidation, reduction and hydrogenation reactions. Computational methods made it possible to predict the physical properties and microscopic interactions in noble metals. Computational methods include density functional theory (DFT) and they consist of two types of exchange-correlation functionals - local density approximation (LDA) and generalized gradient approximation (GGA). The objective of this project is to find the most appropriate combinations of substrate-film with the 5 noble metals. First-principles calculations based on DFT have been used to investigate the ideal functional method (PW91 or PBE), lattice and electronic structures, and the diffusion mechanism for the different noble metals (Pt, Pd, Ir, Rh, Ru). Functional method, PW91, is predicted to be the ideal method from the final energy at individual suitable cut-off energy and KPOINT. At temperature = 0 K, 6 substrate layers are determined from the final adhesion energy through cleaving surfaces of (111) and (001) on the respective noble metals. Results will be used to analyze the adhesion correlations between the noble metals, ultimately achieving the ideal arrangement of the 5 noble metals based on cohesive energy in atomic layer deposition process, thus forming an alloy.
author2 Alfred Tok Iing Yoong
author_facet Alfred Tok Iing Yoong
Kwan, Jian Fu
format Final Year Project
author Kwan, Jian Fu
author_sort Kwan, Jian Fu
title Simulation of diffusion mechanism of noble metal atomic layer deposition
title_short Simulation of diffusion mechanism of noble metal atomic layer deposition
title_full Simulation of diffusion mechanism of noble metal atomic layer deposition
title_fullStr Simulation of diffusion mechanism of noble metal atomic layer deposition
title_full_unstemmed Simulation of diffusion mechanism of noble metal atomic layer deposition
title_sort simulation of diffusion mechanism of noble metal atomic layer deposition
publisher Nanyang Technological University
publishDate 2021
url https://hdl.handle.net/10356/147677
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