The Research of Double Layer Ir-Pyrolyzed Acrylonitrile Nanopolymer with the Crystal Structures of Iron and Copper

One of the widely demanded polymeric material is polyacrylonitrile. For modifying the chemical properties of polyacrylonitrile and generating nanostructures the mechanism of self-organization of structure during the interaction of the polymer with the infrared radiation was proposed. As a result, the so-called pyrolyzed polyacrylonitrile (PPAN), which has a graphite-like layered structure. Now pyrolyzed polyacrylonitrile (PPAN) is used in microelectronics, vacuum electronics to create displays where PPAN is used for the manufacture of the cathode as a cheaper material with higher current at lower voltages and vacuum, compared to metals. PPAN has promising properties for applications in optoelectronics. Complex properties of nitrile groups of polyacrylonitrile are used for the manufacture of nanocomposites (PPAN, Fe/PPAN and (Au/Co)/PPAN). Pyrolyzed polyacrylonitrile has the most stable electrical properties (R < 10-4 K-1 in the range from - 100 to 600 °C) among organic semiconductors. The benefits of the new organic semiconductor are based on PPAN – regulation of conductivity, low cost and simple preparation technology. A new method of pyrolysis of polyacrylonitrile produces a structure consisting of one or more layers of the same or different electrical properties. These systems can be used to create devices of solid-state electronics, the principles of which are based on new (including quantum) effects. In this work, we theoretically investigate the possibility of creating metallic physical composite material based on two-layer PPAN, in the interlayer space of which there is a crystalline structure of iron and copper. We analyze the characteristics of the geometric and electronic-energy state of the system. The calculations are performed using the method of density functional in the framework of the model of molecular cluster.