O.E. Glukhova - Dr. Sc. (Phys.-Math.), Professor, Head of Department of Radiotechnique and Electrodynamics, Saratov State University named after N.G. Chernyshevsky E-mail: GlukhovaOE@info.sgu.ru A.A. Zyktin - Student, Department of Radiotechnique and Electrodynamics, Saratov State University named after N.G. Chernyshevsky E-mail: zyktin.a.a@gmail.com M.M. Slepchenkov - Ph. D. (Phys.-Math.), Associate Professor, Department of Radiotechnique and Electrodynamics, Saratov State University named after N.G. Chernyshevsky E-mail: slepchenkovm@mail.ru

The article is devoted to the study of the process of glassy carbon functionalization by potassium and oxygen using computer simulation methods - the empirical method based on the use of AIREBO potential and quantum method SCC DFTB2. Research was carried out for the atomistic model of the material relating to the second class of non-graphitized glassy. We solve the scientific problem of searching an effective way to reduce the work function of glassy carbon. As possible solutions to the above problem, we considered two types of material functionalization - by potassium and oxygen. We set mechanisms for functionalization of glassy carbon by potassium and oxygen atoms in the results of numerical experiments series. We performed numerical evaluation of the effect of the potassium and oxygen concentration on the band structure of the material. Basing on the obtained results, we suggest an effective way to reduce the work function of the porous glassy carbon. The proposed method can be used at creating of auto field electron emission.

 

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