Ab initio study of structural and electronic properties of partially reduced graphene oxide
Apstrakt
Controlled reduction of graphene oxide (GO) is a promising method to tune the electronic band gap of this two-dimensional material in the energy range of the visible light spectrum. By means of ab initio calculations, based on density functional theory at the generalized gradient approximation level, we investigated electronic properties of partially reduced graphene oxide, modelled as periodic array of small islands of pristine graphene embedded in an infinite sheet of GO. The calculations demonstrated that, by varying the size of the graphene islands from two to eight carbon atoms, it was possible to tune the electronic band gap in a range from 4.38 to 1.31 eV, which is of great importance to the utilization of graphene-based materials in photonic devices.
Ključne reči:
graphene oxide / semiconducting graphene / quantum dotsIzvor:
Physica Scripta, 2014, T162Finansiranje / projekti:
- Elektronske, transportne i optičke osobine nanofaznih materijala (RS-MESTD-Basic Research (BR or ON)-171033)
- Royal Society, London, University of Salford, COST Action [CM1104]
Napomena:
- 4th International School and Conference on Photonics, Aug 26-30, 2013, Belgrade, Serbia
DOI: 10.1088/0031-8949/2014/T162/014019
ISSN: 0031-8949; 1402-4896
WoS: 000349832200020
Scopus: 2-s2.0-84907285588
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Lundie, Mark J. AU - Tomić, Stanko AU - Šljivančanin, Željko PY - 2014 UR - https://vinar.vin.bg.ac.rs/handle/123456789/7059 AB - Controlled reduction of graphene oxide (GO) is a promising method to tune the electronic band gap of this two-dimensional material in the energy range of the visible light spectrum. By means of ab initio calculations, based on density functional theory at the generalized gradient approximation level, we investigated electronic properties of partially reduced graphene oxide, modelled as periodic array of small islands of pristine graphene embedded in an infinite sheet of GO. The calculations demonstrated that, by varying the size of the graphene islands from two to eight carbon atoms, it was possible to tune the electronic band gap in a range from 4.38 to 1.31 eV, which is of great importance to the utilization of graphene-based materials in photonic devices. T2 - Physica Scripta T1 - Ab initio study of structural and electronic properties of partially reduced graphene oxide VL - T162 DO - 10.1088/0031-8949/2014/T162/014019 ER -
@article{ author = "Lundie, Mark J. and Tomić, Stanko and Šljivančanin, Željko", year = "2014", abstract = "Controlled reduction of graphene oxide (GO) is a promising method to tune the electronic band gap of this two-dimensional material in the energy range of the visible light spectrum. By means of ab initio calculations, based on density functional theory at the generalized gradient approximation level, we investigated electronic properties of partially reduced graphene oxide, modelled as periodic array of small islands of pristine graphene embedded in an infinite sheet of GO. The calculations demonstrated that, by varying the size of the graphene islands from two to eight carbon atoms, it was possible to tune the electronic band gap in a range from 4.38 to 1.31 eV, which is of great importance to the utilization of graphene-based materials in photonic devices.", journal = "Physica Scripta", title = "Ab initio study of structural and electronic properties of partially reduced graphene oxide", volume = "T162", doi = "10.1088/0031-8949/2014/T162/014019" }
Lundie, M. J., Tomić, S.,& Šljivančanin, Ž.. (2014). Ab initio study of structural and electronic properties of partially reduced graphene oxide. in Physica Scripta, T162. https://doi.org/10.1088/0031-8949/2014/T162/014019
Lundie MJ, Tomić S, Šljivančanin Ž. Ab initio study of structural and electronic properties of partially reduced graphene oxide. in Physica Scripta. 2014;T162. doi:10.1088/0031-8949/2014/T162/014019 .
Lundie, Mark J., Tomić, Stanko, Šljivančanin, Željko, "Ab initio study of structural and electronic properties of partially reduced graphene oxide" in Physica Scripta, T162 (2014), https://doi.org/10.1088/0031-8949/2014/T162/014019 . .