國立高雄大學圖資館 |

登入

回首頁

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

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Electronic and Optical Properties of 2D Materials from First Principles.
作者:	Tang, Zhao.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, 2022
面頁冊數:	126 p.
附註:	Source: Dissertations Abstracts International, Volume: 84-03, Section: B.
附註:	Advisor: Zhang, Peihong.
Contained By:	Dissertations Abstracts International84-03B.
標題:	Physics.
電子資源:	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.
LDR:03271nmm a2200397 4500 001 636167
005 20230501063917.5
006 m o d
007 cr#unu||||||||
008 230724s2022 ||||||||||||||||| ||eng d
020 $a 9798351451886
035 $a (MiAaPQ)AAI29327466
035 $a AAI29327466
040 $a MiAaPQ $c MiAaPQ
100 1 $a Tang, Zhao. $0 (orcid)0000-0002-3861-4214 $3 942542
245 1 0 $a Electronic and Optical Properties of 2D Materials from First Principles.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2022
300 $a 126 p.
500 $a Source: Dissertations Abstracts International, Volume: 84-03, Section: B.
500 $a Advisor: Zhang, Peihong.
502 $a Thesis (Ph.D.)--State University of New York at Buffalo, 2022.
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.
590 $a School code: 0656.
650 4 $a Physics. $3 179414
650 4 $a Condensed matter physics. $3 708726
650 4 $a Computational physics. $3 915757
653 $a 2D materials
653 $a Bethe-salpeter equation
653 $a Electronic structure
653 $a First-principles calculations
653 $a GW approximation
690 $a 0605
690 $a 0611
690 $a 0216
710 2 $a State University of New York at Buffalo. $b Physics. $3 603126
773 0 $t Dissertations Abstracts International $g 84-03B.
790 $a 0656
791 $a Ph.D.
792 $a 2022
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=29327466