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Effect of hydrogenation on the band gap of graphene nano-flakes
- Source :
- Thin Solid Films. 554:199-203
- Publication Year :
- 2014
- Publisher :
- Elsevier BV, 2014.
-
Abstract
- The effects of hydrogenation on the band gap of graphene have been investigated by means of density functional theory method. It is generally considered that the band gap increases with increasing coverage of hydrogen atom on the graphene. However, the present study shows that the band gap decreases first with increasing hydrogen coverage and reaches the lowest value at finite coverage (γ = 0.3). Next, the band gap increases to that of insulator with coverage from 0.3 to 1.0. This specific feature of the band gap is reasonably explained by broken symmetry model and the decrease of pi-conjugation. The electronic states of hydrogenated graphene are discussed.
- Subjects :
- Materials science
Hydrogen
Condensed matter physics
Band gap
Graphene
Kondo insulator
Metals and Alloys
chemistry.chemical_element
Surfaces and Interfaces
Hydrogen atom
Semimetal
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
law.invention
chemistry
law
Materials Chemistry
Density functional theory
Direct and indirect band gaps
Subjects
Details
- ISSN :
- 00406090
- Volume :
- 554
- Database :
- OpenAIRE
- Journal :
- Thin Solid Films
- Accession number :
- edsair.doi...........66537df24d18072c1b080bdd78f89722