We present a new universal method to accelerate calculations of transmission function and electrical conductance of 2D materials, the supercell of which may contain hundreds or thousands of atoms. The verification of the proposed method is carried out by exemplarily calculating the electrical characteristics of graphene and graphane films. For the first time, we calculated the transmission function and electrical conductance of pillared graphene, composite film of carbon nanotubes (CNTs)/graphene. The electrical conductance of different models of this material was calculated in two mutually perpendicular directions. Regularities in resistance values were found.
We propose a new method for controlling the electronic properties of alkaline earth metal doped nanoporous composites by varying the volume of doped nanopores.
This paper considers the problem of creating a conductive matrix with a framework made of carbon nanotubes (CNTs) for cell and tissue engineering. In silico investigation of the electrical conductivity of the framework formed by T-junctions of single-walled carbon nanotubes (SWNTs) (12, 12) with a diameter of 1.5 nm has been carried out. A numerical evaluation of the contact resistance and electrical conductivity of seamless and suture T-junctions of SWCNTs is given. The effect of the type of structural defects in the contact area of the tubes on the contact resistance of the T-junction of SWCNTs was revealed. A coarse-grained model of a branched SWCNT network with different structure densities is constructed and its electrical conductivity is calculated. A new layered bioconstruction is proposed, the layers of which are formed by natural polymer matrixes: CNT-collagen, CNT-albumin and CNT-chitosan. The energy stability of the layered natural polymer matrix has been analyzed, and the adhesion of various layers to each other has been calculated. Based on the obtained results, a new approach has been developed in the formation of 3D electrically conductive bioengineering structures for the restoration of cell activity.
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