Preview

Доклады БГУИР

Расширенный поиск

Ab-initio simulation of hydrogenated graphene properties

https://doi.org/10.35596/1729-7648-2021-19-8-5-9

Полный текст:

Аннотация

Ab-initio simulation of hydrogenated graphene properties was performed. At present, graphene is considered one of the most promising materials for the formation of new semiconductor devices with good characteristics. Graphene has been the subject of many recent investigations due to its peculiar transport, mechanical and others properties [1]. The chemical modification of graphene named as graphane has recently entered the investigation as a possible candidate to solve problems connected with the lack of a graphene bandgap. Graphane is a compound material consisting of two-dimensional graphene bonded by some atoms of hydrogen. The investigation shows that graphane has the three valley Г-М-K band structure with the Г valley, which has the smallest energy gap between the conductivity zone and the valence zone. The calculation of relative electron masses and non-parabolic coefficients in Г, М and K valleys was performed. Based on the obtained characteristics, it is possible to implement a statistical multi-particle Monte Carlo method to determine the characteristics of electron transfer in heterostructure semiconductor devices. A research on modified graphene structures is important for fundamental science and technological applications in high-speed transistor structures operating in the microwave and very high frequency ranges.

Об авторах

V. V. Murav’ev
Belarusian State University of Informatics and Radioelectronics
Беларусь


V. M. Mishchenka
Belarusian State University of Informatics and Radioelectronics
Беларусь


Список литературы

1. Elias D.C., Nair R.R., Mohiuddin T.M.G., Morozov S.V., Blake P., Halsall M.P., Ferrari A.C., Boukhvalov D.W., Katsnelson M.I., Geim A.K. and Novoselov K.S. Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane, Science. 2009;323:610-613.

2. Sahin H., Leenaerts O., Singh S.K. and Peeter F.M. GraphAne: From Synthesis to Applications. WIRES Computational Molecular Science. 2015;5(3).

3. Bruzzone S., Fiori G. Ab-initio simulations of deformation potentials and electron mobility in chemically modified graphene and two dimensional hexagonal boron-nitride. Appl. Phys. Lett. 2011;99.

4. Giannozzi P., Baroni S., Bonini N., Calandra M., Car R., Cavazzoni C., Ceresoli D., Chiarotti G.L., Cococcioni M., Dabo I. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter. 2009;21(39).

5. Shur M. Modern devices based on gallium arsenide. Moscow: Mir; 1991:632.


Рецензия

Для цитирования:


Murav’ev V.V., Mishchenka V.M. Ab-initio simulation of hydrogenated graphene properties. Доклады БГУИР. 2021;19(8):5-9. https://doi.org/10.35596/1729-7648-2021-19-8-5-9

For citation:


Murav’ev V.V., Mishchenka V.M. Ab-initio simulation of hydrogenated graphene properties. Doklady BGUIR. 2021;19(8):5-9. https://doi.org/10.35596/1729-7648-2021-19-8-5-9

Просмотров: 64


Creative Commons License
Контент доступен под лицензией Creative Commons Attribution 4.0 License.


ISSN 1729-7648 (Print)
ISSN 2708-0382 (Online)