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Electronic Structure of Lithium Intercalated Graphite from First-Principles Simulations
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. (Prof. Yi Luo)ORCID iD: 0000-0001-6508-8355
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
(English)Manuscript (preprint) (Other academic)
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-185708OAI: oai:DiVA.org:kth-185708DiVA: diva2:922967
Note

QC 20160425

Available from: 2016-04-25 Created: 2016-04-25 Last updated: 2016-04-25Bibliographically approved
In thesis
1. Theoretical studies on electronic structure and x-ray spectroscopies of 2D materials
Open this publication in new window or tab >>Theoretical studies on electronic structure and x-ray spectroscopies of 2D materials
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Extraordinary chemical and physical properties have been discovered from the studies of two-dimensional (2D) materials, ever since the successful exfoliation of graphene, the first 2D material. Theoretical investigations of electronic structure and spectroscopies of these materials play a fundamental role in deep understanding the various properties. In particular, the band structure and near-edge x-ray absorption fine structure (NEXAFS) spectroscopy can provide critical information near the Fermi level. In this thesis, we performed first-principles density functional theory calculations to study the electronic structure and NEXAFS spectra of four materials, including three 2D materials and one bulk material. The three 2D materials are atomically thin bismuth telluride, nitrogen and boron nitride doped graphenes. The bulk material is lithium intercalated graphite, an analogue of lithium doped graphene. Our studies provide important electronic property information of the studied materials, and are helpful for understanding their properties and developing potential applications.

Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2016. 79 p.
Series
TRITA-BIO-Report, ISSN 1654-2312 ; 2016:6
National Category
Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-185683 (URN)978-91-7595-948-1 (ISBN)
Public defence
2016-05-19, FB42, AlbaNova University Center, Roslagstullsbacken 21, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20160425

Available from: 2016-04-25 Created: 2016-04-25 Last updated: 2016-06-20Bibliographically approved

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