# First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

## TL;DR

This study uses first-principles calculations and Boltzmann transport theory to analyze electrical and thermal transport in monolayer and bilayer graphene, revealing effects of doping, electric fields, and impurities on their properties.

## Contribution

It provides new insights into how doping, electric fields, and impurities influence electrical and thermal transport in graphene from first-principles calculations.

## Key findings

- Bloch-Grüneisen behavior observed in monolayer graphene resistivity.
- Boron nitride substitution doubles the Seebeck coefficient.
- Calculated lattice thermal conductivities agree with experimental data.

## Abstract

We report the transport properties of monolayer and bilayer graphene from first principles calculations and Boltzmann transport theory (BTE). Our resistivity studies on monolayer graphene show Bloch-Gr${\rm \ddot{u}}$neisen behavior in a certain range of chemical potentials. By substituting boron nitride in place of a carbon dimer of graphene, we predict a twofold increase in the Seebeck coefficient. A similar increase in the Seebeck coefficient for bilayer graphene under the influence of a small electric field $\sim 0.3$ eV has been observed in our calculations. Graphene with impurities shows a systematic decrease of electrical conductivity and mobility. We have also calculated the lattice thermal conductivities of monolayer graphene and bilayer graphene using phonon BTE which show excellent agreement with experimental data available in the temperature range 300-700\ K.