scholarly journals Geometric, magnetic and electronic properties of folded graphene nanoribbons

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64852-64860 ◽  
Author(s):  
Shen-Lin Chang ◽  
Bi-Ru Wu ◽  
Po-Hua Yang ◽  
Ming-Fa Lin
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
First Principles Calculations

Geometric, magnetic and electronic properties of folded graphene nanoribbons (GNRs) are investigated by first-principles calculations.

Structural and electronic properties of strained graphene nanoribbons modified by molecules

2009 ◽  
Vol 1204 ◽  
Author(s):  
T. Urakawa ◽  
K. Shintani
Keyword(s):  
Bond Length ◽  
Electronic Properties ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Uniaxial Strain ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Strained Graphene

AbstractThe structural and electronic properties of graphene nanoribbons (GNRs) modified by H, CO, and NH3 molecules at their edges under uniaxial strain is investigated by means of first principles calculations. It is found the bond length of the reconstructed edge of a H-terminated GNR modified by CO is larger than those of a bare GNR, a H-terminated GNR, and a H-terminated GNR modified by NH3. It is also found the band gaps of a H-terminated GNR and a H-terminated GNR modified by CO are twice the gap of a bare GNR, and the band gaps of a bare GNR and a H-terminated GNR increase with the increase of imposed strain.

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations

Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Material Properties ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Direct Band ◽  
Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

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