Abstract
We present a detailed study on band structure-dependent properties such as electrical conductivity, the charge of carriers and Seebeck coefficients of graphene nano-ribbons (GNRs) doped with the magnetic impurities Fe and Co since the spin thermopower could be considerably enhanced by impurities. Thermoelectric properties of two-dimensional systems are currently of great interest due to the possibility of heat to electrical energy conversion at the nanoscale. The thermoelectric properties are investigated using the semi-classical Boltzmann method. The electronic band structure of doped nano-ribbons is evaluated by means of density-functional theory in which the Hubbard interaction is considered. Different types of nano-ribbons (armchair-edge and zigzag-edge) and their thermoelectric features such as conductivity and Seebeck coefficient in the presence and absence of magnetic impurities have been studied.
Highlights
A er the discovery of graphene[1] as the rst two-dimensional (2D) material, huge attention has been attracted to the search for other 2D graphene-like materials
Two types of nanoribbons can be derived from the graphene monolayer, namely armchair graphene nanoribbons (AGNRs) and zigzag graphene nanoribbons (ZGNRs)
Band structure-dependent properties of graphene nanoribbons such as the charge of carrier, conductivity and Seebeck coefficients have been investigated by a powerful combination of the semi-classical Boltzmann theory and density functional theory (DFT)
Summary
GNRs have a higher aspect ratio with respect to graphene, which importantly decreases the percolation threshold in polymer composites and conductive lms. The effect of impurities on graphene have been studied theoretically using different methods such as tight binding and Green's function methods.[34] Mean- eld approximation has been used to model the magnetic impurities through Hubbard term.[35,36] It has been demonstrated that cobalt dopping can be used in band gap controlling in graphene.[37]. In ZGNRs as a host, the con guration of the edges play a pivotal role in conductivity, and the magnetic impurities will change the energy bands of the host dramatically due to the Hubbard effect.[38] Understanding the physics of the localized spins on a metal host is signi cant for the engineering of doped thermoelectric nanoscale devices. The behavior of thermoelectric features around the Fermi level has been investigated using Boltzmann's method
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