Fig. 4: DeePTB-NEGF simulation results for molecular junctions. | npj Computational Materials

Fig. 4: DeePTB-NEGF simulation results for molecular junctions.

From: Deep learning accelerated quantum transport simulations in nanoelectronics: from break junctions to field-effect transistors

Fig. 4

a Three sequential snapshots of the molecular junction breaking process at equal time intervals (t1, t2 and t3). b Transmission spectra corresponding to the three snapshots in (a), and Fermi energy set to 0. c Spearman correlation coefficient between DeePTB-NEGF and DFT-NEGF transmission spectra within the energy range of -0.5 to 0.5 eV as a function of training dataset size. Blue dots show mean values with standard deviation error bars. Top left inset: Structure of the π-conjugated molecule with thiomethyl anchoring groups. Bottom right inset: Conductance histogram from 590 configurations across 11 stretching trajectories, showing a prominent peak at 10−3.3 G0.

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