Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors

Two-dimensional (2D) semiconductors have garnered substantial recognition as viable alternatives to traditional three-dimensional, or bulk, crystals of the silicon era. This new class of materials are generally immune to short-channel effects, featuring large surface-to-volume ratios, an absence of...

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Main Author: Kripalani, Devesh Raju
Other Authors: Zhou Kun
Format: Thesis-Doctor of Philosophy
Language:English
Published: Nanyang Technological University 2021
Subjects:
Online Access:https://hdl.handle.net/10356/148260
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1482602023-03-11T17:47:17Z Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors Kripalani, Devesh Raju Zhou Kun School of Mechanical and Aerospace Engineering Infineon Technologies Asia Pacific Pte Ltd kzhou@ntu.edu.sg Engineering::Materials::Nanostructured materials Engineering::Mechanical engineering Two-dimensional (2D) semiconductors have garnered substantial recognition as viable alternatives to traditional three-dimensional, or bulk, crystals of the silicon era. This new class of materials are generally immune to short-channel effects, featuring large surface-to-volume ratios, an absence of dangling bonds and highly tunable physical properties. Using density functional theory (DFT) simulations, this Ph.D. research aims to investigate the effects of structural modifications (i.e. applied strain and defects) on the mechanical and electronic properties of a series of emerging 2D semiconductors of elemental-type (phosphorene and antimonene) and oxide-type (tin (II) oxide) materials. The studies presented herein demonstrate the development and application of reliable DFT-driven computational models to probe 2D semiconductors at the atomic level. This thesis contributes to the understanding of the physical properties of these 2D semiconductors as well as provides a foundational basis for further exploration of their potential applications through targeted engineering of the nanostructure. Doctor of Philosophy 2021-04-21T05:14:31Z 2021-04-21T05:14:31Z 2020 Thesis-Doctor of Philosophy Kripalani, D. R. (2020). Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors. Doctoral thesis, Nanyang Technological University, Singapore. https://hdl.handle.net/10356/148260 https://hdl.handle.net/10356/148260 10.32657/10356/148260 en This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License (CC BY-NC 4.0). 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::Nanostructured materials
Engineering::Mechanical engineering
spellingShingle Engineering::Materials::Nanostructured materials
Engineering::Mechanical engineering
Kripalani, Devesh Raju
Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors
description Two-dimensional (2D) semiconductors have garnered substantial recognition as viable alternatives to traditional three-dimensional, or bulk, crystals of the silicon era. This new class of materials are generally immune to short-channel effects, featuring large surface-to-volume ratios, an absence of dangling bonds and highly tunable physical properties. Using density functional theory (DFT) simulations, this Ph.D. research aims to investigate the effects of structural modifications (i.e. applied strain and defects) on the mechanical and electronic properties of a series of emerging 2D semiconductors of elemental-type (phosphorene and antimonene) and oxide-type (tin (II) oxide) materials. The studies presented herein demonstrate the development and application of reliable DFT-driven computational models to probe 2D semiconductors at the atomic level. This thesis contributes to the understanding of the physical properties of these 2D semiconductors as well as provides a foundational basis for further exploration of their potential applications through targeted engineering of the nanostructure.
author2 Zhou Kun
author_facet Zhou Kun
Kripalani, Devesh Raju
format Thesis-Doctor of Philosophy
author Kripalani, Devesh Raju
author_sort Kripalani, Devesh Raju
title Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors
title_short Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors
title_full Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors
title_fullStr Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors
title_full_unstemmed Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors
title_sort density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors
publisher Nanyang Technological University
publishDate 2021
url https://hdl.handle.net/10356/148260
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