자료유형  

 학위논문

Control Number  

0016933265

International Standard Book Number  

9798380384629

Dewey Decimal Classification Number  

542

Main Entry-Personal Name  

Fang, Zhenyao.

Publication, Distribution, etc. (Imprint  

[S.l.] : University of Pennsylvania., 2023

Publication, Distribution, etc. (Imprint  

Ann Arbor : ProQuest Dissertations & Theses, 2023

Physical Description  

1 online resource(122 p.)

General Note  

Source: Dissertations Abstracts International, Volume: 85-03, Section: B.

General Note  

Advisor: Rappe, Andrew M.

Dissertation Note  

Thesis (Ph.D.)--University of Pennsylvania, 2023.

Restrictions on Access Note  

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

Summary, Etc.  

요약The behavior of low-energy electrons near the Fermi level is of vital importance to functional properties of materials and to novel materials discovery and design. Using theoretical modeling and numerical simulation methods, we investigated how to approach the properties of low-energy electrons in solid compound materials and illustrated how they affect the physical and chemical properties of materials; in this dissertation, we mainly focused on the topological, the optical, and the defect properties of materials. Firstly, by first-principles calculations, we studied the topological properties in wurtzite and litharge III-V materials and suggested experimentally accessible methods to realize nontrivial topology in the class of material. Secondly, we calculated the optical conductivity of a topological semimetal, CoSi, and connected the main features in the conductivity spectrum to the topological nature of CoSi. The strategies we used to analyse the optical conductivity can be further generalized to other complex topological materials and to higher-order optical properties. Finally, we studied the mechanical and the electronic properties in the WS2 monolayer. We demonstrated that defect states, which comprise the non-bonding states arising from the vacancy, could strongly affect the photo-excited electrons and holes and further the band-bending properties in the WS2 monolayer.

Subject Added Entry-Topical Term  

Computational chemistry.

Subject Added Entry-Topical Term  

Chemistry.

Subject Added Entry-Topical Term  

Physical chemistry.

Index Term-Uncontrolled  

Low-energy electrons

Index Term-Uncontrolled  

Solid states

Index Term-Uncontrolled  

Optical conductivity

Added Entry-Corporate Name  

University of Pennsylvania Chemistry

Host Item Entry  

Dissertations Abstracts International. 85-03B.

Host Item Entry  

Dissertation Abstract International

Electronic Location and Access  

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Control Number  

joongbu:639529