# Electronic properties of graphene and effect of doping on the same

## Abstract

The electronic structure of pure and doped two dimensional crystalline material graphene have been computed and analyzed. Density functional theory has been employed to perform calculations. The electronic exchange and correlations are considered using local density approximation (LDA). The doped material is studied within virtual crystal approximation (VCA) upto 0.15e excess as well as deficient charge per unit cell. Full Potential Linear Augmented Plane Wave basis as implemented in ELK code has been used to perform the calculations. To ensures the monolayer of graphene, distance after which energy is almost constant when interlayer seperation is varied, is taken as separating distance between the layers. The obtained density of states and band structure is analyzed. Results show that there is zero band gap in undoped graphene and conduction and valence band meets at fermi level at symmetry point K. PDOS graph shows that near the fermi level the main contribution is due to 2p{sub z} electrons. By using VCA, calculations for doped graphene are done and the results for doped graphene are compared with undoped graphene. We found that by electron or hole doping, the point where conduction and valence bands meet can shift below or above the fermi level. Themore »

- Authors:

- Department of Physics and Astronomical Sciences, Central University of Himachal Pradesh, Himachal Pradesh (India)

- Publication Date:

- OSTI Identifier:
- 22391732

- Resource Type:
- Journal Article

- Journal Name:
- AIP Conference Proceedings

- Additional Journal Information:
- Journal Volume: 1661; Journal Issue: 1; Conference: ICCMP 2014: International Conference on Condensed Matter Physics 2014, Shimla (India), 4-6 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; COMPARATIVE EVALUATIONS; CONCENTRATION RATIO; CORRELATIONS; CRYSTALS; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; DOPED MATERIALS; ELECTRONIC STRUCTURE; ELECTRONS; FERMI LEVEL; GRAPH THEORY; GRAPHENE; HOLES; POTENTIALS; VALENCE; WAVE PROPAGATION

### Citation Formats

```
Nag, Abhinav, E-mail: abhinavn76@gmail.com, Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com, and Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com.
```*Electronic properties of graphene and effect of doping on the same*. United States: N. p., 2015.
Web. doi:10.1063/1.4915412.

```
Nag, Abhinav, E-mail: abhinavn76@gmail.com, Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com, & Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com.
```*Electronic properties of graphene and effect of doping on the same*. United States. doi:10.1063/1.4915412.

```
Nag, Abhinav, E-mail: abhinavn76@gmail.com, Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com, and Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com. Fri .
"Electronic properties of graphene and effect of doping on the same". United States. doi:10.1063/1.4915412.
```

```
@article{osti_22391732,
```

title = {Electronic properties of graphene and effect of doping on the same},

author = {Nag, Abhinav, E-mail: abhinavn76@gmail.com and Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com and Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com},

abstractNote = {The electronic structure of pure and doped two dimensional crystalline material graphene have been computed and analyzed. Density functional theory has been employed to perform calculations. The electronic exchange and correlations are considered using local density approximation (LDA). The doped material is studied within virtual crystal approximation (VCA) upto 0.15e excess as well as deficient charge per unit cell. Full Potential Linear Augmented Plane Wave basis as implemented in ELK code has been used to perform the calculations. To ensures the monolayer of graphene, distance after which energy is almost constant when interlayer seperation is varied, is taken as separating distance between the layers. The obtained density of states and band structure is analyzed. Results show that there is zero band gap in undoped graphene and conduction and valence band meets at fermi level at symmetry point K. PDOS graph shows that near the fermi level the main contribution is due to 2p{sub z} electrons. By using VCA, calculations for doped graphene are done and the results for doped graphene are compared with undoped graphene. We found that by electron or hole doping, the point where conduction and valence bands meet can shift below or above the fermi level. The shift in bands seems almost as per rigid band model upto doping concentration studied.},

doi = {10.1063/1.4915412},

journal = {AIP Conference Proceedings},

issn = {0094-243X},

number = 1,

volume = 1661,

place = {United States},

year = {2015},

month = {5}

}