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Electronic and Optical Properties of 2D Materials from First Principles.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Electronic and Optical Properties of 2D Materials from First Principles.
Author:	Tang, Zhao.
Published:	Ann Arbor : ProQuest Dissertations & Theses, 2022
Description:	126 p.
Notes:	Source: Dissertations Abstracts International, Volume: 84-03, Section: B.
Notes:	Advisor: Zhang, Peihong.
Contained By:	Dissertations Abstracts International84-03B.
Subject:	Physics.
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=29327466
ISBN:	9798351451886

Electronic and Optical Properties of 2D Materials from First Principles.
Tang, Zhao.

Electronic and Optical Properties of 2D Materials from First Principles. - Ann Arbor : ProQuest Dissertations & Theses, 2022 - 126 p.

Source: Dissertations Abstracts International, Volume: 84-03, Section: B.

Thesis (Ph.D.)--State University of New York at Buffalo, 2022.

This item must not be sold to any third party vendors.

Since the discovery of graphene in 2004, research on two-dimensional (2D) materials has advanced quickly, leading to the discovery of various 2D materials. These 2D materials have interesting and unique properties, such as exceptionally high carrier mobility, unconventional superconductivity, unusual excitonic behaviors, and electronic structures with distinct topology and valleys, making them potentially suitable for electronics, energy, and quantum applications. Despite tremendous recent research progress, new families of 2D materials still await discovery, and accurate predictions of some of the most important properties, such as quasiparticle, optical, and magnetic properties, of 2D materials, remain challenging. This thesis explores the novel properties of 2D materials for electronics, optical, and quantum applications using the first-principles calculations. We first reviewed first-principles electronic structure methods, including density functional theory (DFT) and many-body perturbation theory (MBPT) methods within the GW approximation and the GW plus Bethe-Salpeter equation (BSE) approach. We then discussed the application of the first-principles methods to the understanding and prediction of the electronic and optical properties of the monolayer C3N, C3B, C3N/C3B bilayer, and MoSi2N4, and the electronic and magnetic properties of several color centers in monolayer hexagonal boron nitride (h-BN) for quantum applications. A number of unique and important properties of these 2D materials have been discovered, including the giant-narrow band absorption and shell-like exciton distribution of C3N and C3B, the extremely strong interlayer infrared excitonic absorption of C3N/C3B bilayer, the protected band edges states of MoSi2N4, and the coupling of the electronic and magnetic properties with the out-of-plane distortions of color centers in h-BN. These discoveries can benefit the potential application of these materials and may guide future research of similar or related systems.

ISBN: 9798351451886Subjects--Topical Terms:

179414
Physics.
Subjects--Index Terms:

2D materials

Electronic and Optical Properties of 2D Materials from First Principles.
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500 $a Source: Dissertations Abstracts International, Volume: 84-03, Section: B.
500 $a Advisor: Zhang, Peihong.
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506 $a This item must not be sold to any third party vendors.
520 $a Since the discovery of graphene in 2004, research on two-dimensional (2D) materials has advanced quickly, leading to the discovery of various 2D materials. These 2D materials have interesting and unique properties, such as exceptionally high carrier mobility, unconventional superconductivity, unusual excitonic behaviors, and electronic structures with distinct topology and valleys, making them potentially suitable for electronics, energy, and quantum applications. Despite tremendous recent research progress, new families of 2D materials still await discovery, and accurate predictions of some of the most important properties, such as quasiparticle, optical, and magnetic properties, of 2D materials, remain challenging. This thesis explores the novel properties of 2D materials for electronics, optical, and quantum applications using the first-principles calculations. We first reviewed first-principles electronic structure methods, including density functional theory (DFT) and many-body perturbation theory (MBPT) methods within the GW approximation and the GW plus Bethe-Salpeter equation (BSE) approach. We then discussed the application of the first-principles methods to the understanding and prediction of the electronic and optical properties of the monolayer C3N, C3B, C3N/C3B bilayer, and MoSi2N4, and the electronic and magnetic properties of several color centers in monolayer hexagonal boron nitride (h-BN) for quantum applications. A number of unique and important properties of these 2D materials have been discovered, including the giant-narrow band absorption and shell-like exciton distribution of C3N and C3B, the extremely strong interlayer infrared excitonic absorption of C3N/C3B bilayer, the protected band edges states of MoSi2N4, and the coupling of the electronic and magnetic properties with the out-of-plane distortions of color centers in h-BN. These discoveries can benefit the potential application of these materials and may guide future research of similar or related systems.
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