They demonstrated, using the density functional theory (DFT)-aided NEGF method, that bilayer GNRs with nanopores can have a ZT as high as 2.45.
They used the NEGF method to demonstrate that mixed GNRs consisting of alternate layer of zigzag and armchair sections can show a ZT approaching or even higher than unity, which is much better than pure zGNRs or aGNRs.
Tan et al., through a combination of nonequilibrium MD simulations and NEGF simulations, have shown that the ZT of CNT can be enhanced by optimizing the carrier concentration at certain operating temperatures .
For instance, Ouyang et al., using NEGF simulations, revealed that graphyne nanoribbons (GyNR) possess better TE properties than the corresponding GNRs with a 3- to 13-fold increase in ZT .
used the atomistic NEGF method to show that hexagonal graphene quantum dots, which can be viewed as a tiny piece of GNR constricted on both sides, can exhibit a ZT higher than that of pristine GNR .
explored the TE properties of an all-carbon quantum device consisting of a graphene QD electrode and two zGNR electrodes using the NEGF method .
used a tight-binding-based NEGF method to investigate the TE properties of a bilayer vertical graphene junction structure .
To demonstrate the efficiency of this technique, here, we perform ab-initio electron transport calculations of metal-semiconductor-metal heterostructures with 2D interfaces using our program code based on DFT and the NEGF formalism [5, 6] combined with MPI parallelization with respect to the incident energy and 2D Bloch wave vectors.
We have developed an efficient numerical calculation code for ab-initio electron transport with 2D interfaces based on DFT and the NEGF formalism in atomically localized basis sets.