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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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 |
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Engineering::Materials::Nanostructured materials Engineering::Mechanical engineering Kripalani, Devesh Raju Density functional theory investigation of mechanical and electronic properties of two-dimensional semiconductors |
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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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1761781314186379264 |