The .zip file contains:
1)Two folders of DFT data (DFT_*)
1.1)Coordinate files of AGNR and ZGNR systems with edge-functionalized molecules(ZZ(AA)_#ring.VASP), with # being the number of rings in the edge-functionalized molecules.
1.2)Calculated transmission files (#Ring_ZZ(AA).TRANS)
1.3)Band structures (ZZ(AA).BANDS)
2)Two folders of tight-binding model calculations of 7-AGNR and 4-ZGNR systems with edge-attached molecules (TB_*)
2.1)Bandstructures of nearest (1NN) and third-nearest (3NN) neighbour hopping models
2.2)Calculated transmissions (T_#-Z(A)GNR_#hex_#NN.dat), with # corresponding to GNR width, number of edge-functionalized rings and nearest-neighbour model respectively.
2.3)Local density of states and current maps at E=(-)2.7eV, for 3NN model (-)2.7eV is denoted with ("_vale")"_cond" suffix. Mode resolved current is displayed for 1 edge functionalized ring in files with suffix "_current_#", with # being the number of the incoming mode.
2.4)Wavefunctions of the lead modes (_mode#), with 3NN suffix ("_v")_"c" corresponding to E=(-)2.7ev.
3)Folder with AGNR(ZGNR) edge-functionalized molecule eigenstate wavefunctions at E=2.7eV, with prefix #hex_ corresponding to the number of aromatic rings in the edge-functionalized molecule.
For the calculations of the electronic structure and transprot properties we have utilized:
1)TB - Kwant 1.4
2)DFT - Siesta 4.1-b4