First principles calculations for the electronic band structures of zone folding metallic single wall carbon nanotubes

We investigate boron and nitrogen substitutional doping single wall carbon nanotubes (SWCNTs) by first-principles calculations. The optimized geometres of boron and nitrogen substituted SWCNTs exhibit bamboo-like structures. Boron and nitrogen impurities form acceptor and donor states in semiconductor SWCNTs. The highest occupied molecular orbital (HOMO) indicates the trend of forming inter-tube bonds in doping SWCNTs. It may start a new way to form inter-tube bonds by doping in SWCNTs.

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First Principles Study of Elastic Properties, Mechanical Properties and Electronic Band Structures of LiGaO2 Phases

Integrated Ferroelectrics ◽

10.1080/10584587.2021.1964287 ◽

2021 ◽

Vol 223 (1) ◽

pp. 68-80

Author(s):

Thanit Saisopa ◽

Chakrit Nualchimplee ◽

Yuttakarn Rattanachai ◽

Kompichit Seehamart ◽

Isara Kotutha ◽

...

Keyword(s):

Mechanical Properties ◽

Elastic Properties ◽

First Principles ◽

Band Structures ◽

Electronic Band ◽

First Principles Study ◽

Electronic Band Structures

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First-principles calculation of influence of nitrogen substituting for oxygen on the crystal structures and electronic band structures of Sr3MgSi2O8-σNσ

Computational Materials Science ◽

10.1016/j.commatsci.2019.03.043 ◽

2019 ◽

Vol 163 ◽

pp. 256-261

Author(s):

Meng Zhang ◽

Ting Song ◽

Xinyang Zhang

Keyword(s):

Crystal Structures ◽

First Principles ◽

First Principles Calculation ◽

Band Structures ◽

Electronic Band ◽

Electronic Band Structures

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First-Principles Study on the Electronic Structure of Bulk and Single-Layer Boehmite

NANO ◽

10.1142/s1793292018501382 ◽

2018 ◽

Vol 13 (12) ◽

pp. 1850138

Author(s):

Seungwook Son ◽

Dongwook Kim ◽

Sutassana Na-Phattalung ◽

Jisoon Ihm

Keyword(s):

Hydrogen Bonding ◽

First Principles ◽

Single Layer ◽

Layered Materials ◽

Two Dimensional ◽

First Principles Calculations ◽

Promising Candidate ◽

Electronic Band ◽

2D Layered Materials ◽

Electronic Band Structures

Two-dimensional (2D) or layered materials have a great potential for applications in energy storage, catalysis, optoelectronics and gas separation. Fabricating novel 2D or quasi-2D layered materials composed of relatively abundant and inexpensive atomic species is an important issue for practical usage in industry. Here, we suggest the layer-structured AlOOH (Boehmite) as a promising candidate for such applications. Boehmite is a well-known layer-structured material and a single-layer can be exfoliated from the bulk boehmite by breaking the interlayer hydrogen bonding. We study atomic and electronic band structures of both bulk and single-layer boehmite, and also obtain the single-layer exfoliation energy using first-principles calculations.

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