Structures and Electronic Properties of Graphene with Vacancy Defects

2014 ◽  
Vol 1658 ◽  
Author(s):  
J. Sugimoto ◽  
K. Shintani
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Band Structures ◽  
Electronic Band ◽  
Vacancy Defects ◽  
Electronic Band Structures ◽  
Formation Energies

ABSTRACTThe structures and electronic properties of graphene with defects consisting of one to six atomic vacancies are investigated using first-principles calculation. All of the geometrically possible initial structures of a movacancy or a multivacancy in graphene are equilibrated. The formation energies and electronic band structures for the equilibrated defective structures are calculated. It is suggested non-zero bandgaps may be induced in graphene by introducing some types of monovacancy or multivacancy although further checks regarding supercell size are necessary to ensure the present results.

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

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

Systematic first principles calculations of the effects of stacking faults defects on the 4H-SiC band structure

2010 ◽  
Vol 1246 ◽  
Author(s):  
Massimo Camarda ◽  
pietro delugas ◽  
Andrea Canino ◽  
Andrea Severino ◽  
nicolo piluso ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Stacking Faults ◽  
Perfect Crystal ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Functional Theory ◽  
Experimental Findings ◽  
Electronic Band Structures ◽  
Formation Energies

AbstractShockley-type Stacking faults (SSF) in hexagonal Silicon Carbide polytypes have received considerable attention in recent years since it has been found that these defects are responsible for the degradation of forward I-V characteristics in p-i-n diodes. In order to extend the knowledge on these kind of defects and theoretically support experimental findings (specifically, photoluminescence spectral analysis), we have determined the Kohn-Sham electronic band structures, along the closed path Γ-M-K-Γ, using density functional theory. We have also determined the energies of the SSFs with respect to the perfect crystal finding that the (35) and (44) SSFs have unexpectedly low formation energies, for this reason we could expect these two defects to be easily generated/expanded either during the growth or post-growth process steps.

Electronic band structures of Ge1−xSnx semiconductors: A first-principles density functional theory study

2013 ◽  
Vol 113 (6) ◽  
pp. 063517 ◽  
Author(s):  
Ming-Hsien Lee ◽  
Po-Liang Liu ◽  
Yung-An Hong ◽  
Yen-Ting Chou ◽  
Jia-Yang Hong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Electronic Band Structures

SILICON-BASED HALF-METAL: METAL-ENCAPSULATED SILICON NANOTUBE

NANO ◽  
2007 ◽  
Vol 02 (02) ◽  
pp. 109-114 ◽  
Author(s):  
J. BAI ◽  
X. C. ZENG
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Electronic Band ◽  
Half Metallic ◽  
Half Metal ◽  
Silicon Nanostructure ◽  
Metal Metal ◽  
Silicon Based ◽  
Electronic Band Structures ◽  
Silicon Nanotube

We performed first-principles calculation to show that a host–guest silicon nanostructure can exhibit half-metallic properties, wherein the host is a single-walled hexagonal silicon nanotube while the guest is a hybrid atomic chain of Mn and Co (encapsulated in the host nanotube). The calculated electronic band structures indicate that the Fermi level intersects only in the spin-up band, whereas the spin-down band exhibits semiconducting characteristics.

Electronic Properties of Hydrogenated Graphene-Like Materials Under Strains

2014 ◽  
Vol 1658 ◽  
Author(s):  
K. Mihara ◽  
K. Shintani
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Tensile Strain ◽  
Band Gaps ◽  
First Principles Calculation ◽  
Honeycomb Lattice ◽  
Electronic Band ◽  
Hydrogenated Graphene ◽  
Zigzag Direction ◽  
Electronic Band Structures

ABSTRACTThe electronic band structures of the hydrogenated graphene-like materials, graphane, silicane, and germanane, under tensile strains are calculated using first-principles calculation. The imposed tensile strain is in either the armchair or zigzag direction in the honeycomb lattice. It is found that the band gap of graphane gradually increases with the increase of the strain, whereas the band gaps of silicane and germanane decrease with the increase of the strain. There is little effect of the direction of the imposed strain on such strain dependences.

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