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

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-Grüneisen 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 ∼ 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.

Arsenene and Antimonene: Two-Dimensional Materials with High Thermoelectric Figures of Merit

“…Excellent agreement with the experiment has been found for the carrier mobility of graphene, for example, obtained by this approach [60]. The same is true for S of graphene determined in the constant relaxation-time approximation [61]. Values obtained for C 2D , m à x=y , and E 1;x=y are summarized in Table I.…”

Graphene/Cu composites: Electronic and mechanical properties by first-principles calculation

“…According to Boltzmann transport equation and Einstein relation, electrical conductivity is proportional to density of states [31]. As shown in Fig.…”

Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure

“…We calculate the average PDOS in low frequency region are 6.76, 6.88 and 7.64 for SC0, SC2, and SC6 graphene monolayers, respectively. The increase of PDOS and isotopic doping ratio in low frequency region can lead to a further reduction in the phonon relaxation time based on equation (7). Apart from the above factors, a G-band redshift in SC fractal structures is observed from figure 4, which reveals that the flattened phonon dispersion curves decrease the phonon group velocity.…”

“…Graphene, consisting of covalently bonded carbon (C) atoms, is a novel two-dimensional (2D) material with a honeycomb lattice, which has triggered gigantic investigations because of the high charge carrier mobility [1], strong fracture strength [2], and ultrahigh thermal conductivity [3]. Due to the absence of direct bandgap in pristine graphene, the modified graphene structures have been investigated to gain the desired electrical properties, such as unfolded band gap [4], excellent Seebeck coefficient [5][6][7], and adjustable carrier mobility [8]. Moreover, the thermal properties of graphene play a crucial role in the thermal management of nanoelectronic devices to obtain an outstanding electrical performance [9].…”