Patterns of influence of metric parameters and functionalization with carbonyl and carboxyl groups on the electrical conductivity properties of perforated graphene films
Pavel V. Barkov1, Mikhail M. Slepchenkov1, Olga E. Glukhova1,2; 1Saratov State University, Saratov, Russia; 2I.M. Sechenov First Moscow State Medical University, Russia
Abstract
The influence of COOH and C=O groups on the electrical conductivity of perforated graphene films was studied, which were estimated by the value of specific electrical conductivity. The electrical conductivity was calculated for perforated graphene supercells with atoms at the edges of the hole completely saturated with functional groups at different neck widths Wx and Wy. Two directions of quantum electron transport in the studied films were considered: along the zigzag direction and along the armchair direction of the hexagonal graphene lattice. Quantum electron transport was calculated at a temperature of 300 K within the Landauer–Büttiker formalism using the theory of nonequilibrium Green's functions (NEGF) in the DFTB+ and Mizar software packages. To explain the observed patterns of change in specific electrical conductivity, the electron transmission functions T(E) were calculated and analyzed.
The research was supported bythe Russian Science Foundation grant(project No. 23-72-01122,
https://rscf.ru/project/23-72-01122/).
Speaker
Pavel V. Barkov
Saratov State University
Russia
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