Conferences

First-principles study of atomic and electronic structures of amorphous carbon

   
N.Yu.Pavlova,
 
D.V.Dimarchuk,
 
O.Yu.Hizhu,
 
P.L.Skrinsky
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2011, #13
http://www.materials.kiev.ua/article/517

Abstract

In the work in the molecular dynamics based on ab initio pseudopotential method investigated a series of model samples of amorphous carbon with different densities. Shown that the conditions of simulation strongly influence the relationship atoms in sp2 - and sp3 сonfigurations in the resulting model samples. Calculations of electronic density of states of amorphous structures have shown that increasing the number of triple coordinate atoms rare levels in the energy gap above and below the Fermi energy are transformed to a broad band. The results of the calculations used to interpret the structural and optoelectronic properties of amorphous carbon phases.


AMORPHOUS CARBON, ATOMIC STRUCTURE, DENSITY OF STATES, FIRST-PRINCIPLES PSEUDOPOTENTIAL METHOD, MOLECULAR DYNAMICS, OPTOELECTRONIC PROPERTIES