Summary

Team

Publications

    

SUMMARY:

    

The project has two main objectives:

1. To simulate and test:
   • thin carbon and hydrogenated carbon films with different ratio of sp^2- and sp^3-hybridized carbon atoms (ranging from graphene to diamond)
   
   and
   • nano−dispersed carbon phases (graphene oxide (GO), nano-dispersed defected graphene, nanotubes, fullerenes, carbon black etc.)
   by ab-initio molecular dynamics methods in order to investigate the possibilities of modification of layers and nano- dispersed phases with various composition by surface plasma treatment and/or irradiation with electromagnetic radiation with various wavelength and energy fluency. The different interfaces: graphene/ silicon carbide, graphene/ silicon and similar commercially available substrates as well as the interaction of different complex hydro-carbon radicals/ anions and cations will be studied also.
2. Experimental verification of the results of numerical simulations by the characterization of thin carbon and hydrogenated carbon layers of complex composition (including synthesis of graphene/ graphene−like phases by Plasma Enhanced Chemical Vapor Deposition (PECVD), Chemical Vapor Deposition CVD and Laser Ablation (LA) methods) and modification of carbon and hydrogenated carbon layers with different ratio of sp^2- and sp^3- hybridized carbon atoms according to the results of simulations targeting to investigate the possibility of obtaining graphene by surface modification of carbon layers or direct synthesis of graphene and nano- dispersed particles of graphene-like phases/ graphene oxide.

For realization of the first objective, model cells containing 200- 400 atoms with different hybridization will be built and the resulting structures will be examined using molecular dynamics and metadynamics. The method of autocorrelation functions will be applied for calculation of the vibrational spectra.

For realization of the second objective, we plan deposition of carbon and hydrogenated carbon films with different phase composition (from predominantly sp^3- to predominantly sp^2-hybridized carbon, including synthesis of graphene/ graphene-like phases) at low temperatures by the PECVD method as well as at high temperatures by both the CVD and LA methods. The next step will be surface modification of the layers according to the results of the numerical simulations and experimental verification of the reliability of the models.

    

    

    

   

Members of the research team

Applying organization:	Institute of Electronics − Bulg. Acad. Sci.
Coordinator of the research team	Assoc. Prof. Dr. Teodor Ivanov Milenov
Team members:	Assoc. Prof. Dr. Anna Ognemirova Dikovska
	Assoc. Prof. Dr. Anastas Savov Nikolov
	Ch. Assist. Prof. Dr. Stefan Kolev Kolev
	Assist. Prof. Dr. Ivaylo Ivanov Balchev
	Chemist Dr. Dragomir Ivanov Pishinkov
	Chemist Ivan Petkov Petrov
Partner organization:	Sofia University "Sv. Kliment Ohridski"
Team members:	Prof. D.Sci. Evgeniya Petrova Valcheva
	Prof. Dr.Sci. Valentin Nikolov Popov
	Prof. Dr.Sci. Stoyan Christov Rusev
	Assoc. Prof. Dr. Viktor Atanasov Atanasov
	Ph.D. student Anton Dimitrov Zyapkov
	Ph.D. student Kaloyan Vladimirov Genkov
Partner organization:	Institute of General And Inorganic Chemistry − Bulg. Acad. Sci.
Team members:	Assoc. Prof. Dr. Ivalina Avramova Avramova
Partner organization:	Institute of Physical Chemistry − Bulg. Acad. Sci.
Team members:	Assoc. Prof. Dr. Georgi Vyacheslavovich Avdeev
Foreign members of the team of Applying organization:
	Assoc. Prof. Dr. Frederic Teppe Laboratoire Charles Coulomb, Universit? de Montpellier, Montpellier, France
	Prof. Dr. Chih−Wei Luo Ultrafast Dynamics Lab, National Chiao Tung University, Hsin Chu, Taiwan, Republic of China

    

    

    

List of publications: