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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 [143].
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 [163].
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 [166].
explored the TE properties of an all-carbon quantum device consisting of a graphene QD electrode and two zGNR electrodes using the NEGF method [167].
used a tight-binding-based NEGF method to investigate the TE properties of a bilayer vertical graphene junction structure [170].
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.
This approach constitutes the coupled Poisson NEGF formalism that has been discussed in the context of molecular conductors by Datta et al.