TY  - CONF
AU  - Lundie, Mark
AU  - Šljivančanin, Željko
AU  - Tomić, Stanko
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7094
AB  - The controlled and patterned reduction of graphene oxide offers a promising method to tune the electronic and optical properties of the material through a wide range. Using ab initio calculations in which the exact exchange energy from Hartree-Fock theory is combined with the exchange-correlation energy obtained from density functional theory (DFT), we studied the electronic, optical, and radiative recombination properties of reduced graphene oxide (rGO). Our model of rGO is based on epoxy functionalised graphene, within which small regions of pristine graphene are formed by reduction. We predict that the gap can be tuned from similar to 6.85 eV to similar to 0.25 eV in this manner and that the polarization selective absorption properties can be controlled by manipulating the symmetry of these graphene quantum dots. The optically active can therefore be tuned to ranges suitable for use either as the active medium or a transparent conducting oxide (TCO) in photovoltaic solar cells (PVSCs).
T1  - Absorption characteristics of reduced graphene oxide: application to TCO and solar cells active region
UR  - https://hdl.handle.net/21.15107/rcub_vinar_7094
ER  - 

@conference{
author = "Lundie, Mark and Šljivančanin, Željko and Tomić, Stanko",
year = "2015",
abstract = "The controlled and patterned reduction of graphene oxide offers a promising method to tune the electronic and optical properties of the material through a wide range. Using ab initio calculations in which the exact exchange energy from Hartree-Fock theory is combined with the exchange-correlation energy obtained from density functional theory (DFT), we studied the electronic, optical, and radiative recombination properties of reduced graphene oxide (rGO). Our model of rGO is based on epoxy functionalised graphene, within which small regions of pristine graphene are formed by reduction. We predict that the gap can be tuned from similar to 6.85 eV to similar to 0.25 eV in this manner and that the polarization selective absorption properties can be controlled by manipulating the symmetry of these graphene quantum dots. The optically active can therefore be tuned to ranges suitable for use either as the active medium or a transparent conducting oxide (TCO) in photovoltaic solar cells (PVSCs).",
title = "Absorption characteristics of reduced graphene oxide: application to TCO and solar cells active region",
url = "https://hdl.handle.net/21.15107/rcub_vinar_7094"
}

Lundie, M., Šljivančanin, Ž.,& Tomić, S.. (2015). Absorption characteristics of reduced graphene oxide: application to TCO and solar cells active region. .
https://hdl.handle.net/21.15107/rcub_vinar_7094

Lundie M, Šljivančanin Ž, Tomić S. Absorption characteristics of reduced graphene oxide: application to TCO and solar cells active region. 2015;.
https://hdl.handle.net/21.15107/rcub_vinar_7094 .

Lundie, Mark, Šljivančanin, Željko, Tomić, Stanko, "Absorption characteristics of reduced graphene oxide: application to TCO and solar cells active region" (2015),
https://hdl.handle.net/21.15107/rcub_vinar_7094 .

TY  - CONF
AU  - Lundie, Mark
AU  - Šljivančanin, Željko
AU  - Tomić, Stanko
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7041
AB  - The utilisation of graphene structures as photonics materials mandates that an optically active electronic energy gap be formed. Opening of a gap in graphene has been demonstrated by functionalisation with H, F, or O atoms, while experimental observations of graphene oxide have hinted at interesting optical properties, with the potential for absorption of visible light. As such, our analysis is focused on O functionalisation of graphene. We present results from extensive ab initio and hybrid DFT calculations, demonstrating the creation of an optically active gap.
C3  - Journal of Physics: Conference Series
T1  - Analysis of energy gap opening in graphene oxide
VL  - 526
DO  - 10.1088/1742-6596/526/1/012003
ER  - 

@conference{
author = "Lundie, Mark and Šljivančanin, Željko and Tomić, Stanko",
year = "2014",
abstract = "The utilisation of graphene structures as photonics materials mandates that an optically active electronic energy gap be formed. Opening of a gap in graphene has been demonstrated by functionalisation with H, F, or O atoms, while experimental observations of graphene oxide have hinted at interesting optical properties, with the potential for absorption of visible light. As such, our analysis is focused on O functionalisation of graphene. We present results from extensive ab initio and hybrid DFT calculations, demonstrating the creation of an optically active gap.",
journal = "Journal of Physics: Conference Series",
title = "Analysis of energy gap opening in graphene oxide",
volume = "526",
doi = "10.1088/1742-6596/526/1/012003"
}

Lundie, M., Šljivančanin, Ž.,& Tomić, S.. (2014). Analysis of energy gap opening in graphene oxide. in Journal of Physics: Conference Series, 526.
https://doi.org/10.1088/1742-6596/526/1/012003

Lundie M, Šljivančanin Ž, Tomić S. Analysis of energy gap opening in graphene oxide. in Journal of Physics: Conference Series. 2014;526.
doi:10.1088/1742-6596/526/1/012003 .

Lundie, Mark, Šljivančanin, Željko, Tomić, Stanko, "Analysis of energy gap opening in graphene oxide" in Journal of Physics: Conference Series, 526 (2014),
https://doi.org/10.1088/1742-6596/526/1/012003 . .

TY  - 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 . .