STRUCTURE AND ELECTRON-ENERGY CHARACTERISTICS OF PYROLYZED POLYACRYLONITRILE MONOLAYER WITH VACANCIES

Abstract

The present period of development of human society called the polymer era. Polymers penetrate into all areas of art and life. A discovery of new forms of carbon, e.g. fullerenes and nanotubes, has stimulated an interest to the synthesis of new nanomaterials with modified chemical properties that contain carbon planes [1-3]. These include nanomaterials on the basis of pyrolyzed polyacrylonitrile (PPAN). PPAN is used in microelectronics, vacuum technology, displays production. It is promising for applications in optoelectronics [4-7]. PPAN is the stable organic semiconductor with advanced electrical properties. New organic semiconductors based on PPAN can provide regulation of their conductivity in a wide range, low cost and simple technology of fabrication. Despite the fairly widespread use of PPAN to date, theoretical studies of this promising material are limited [8-11]. One of the interesting problems is to study the properties of PPAN with vacancies (the so-called V defect). These defects change the local atomic arrangements and their related electronic states. The surface of material with vacancies, as a rule, consists of carbon hexagons and pentaand emerging heptagons (topological defects), which may lead to deformation of the polymer surface. In this paper, we present the electronic structure of PPAN with vacancies and calculated main energy characteristics.