Fig. 3: DeePTB-NEGF simulation results for gold contacts. | npj Computational Materials

Fig. 3: DeePTB-NEGF simulation results for gold contacts.

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

Fig. 3

a Three representative snapshots in one breaking junction process. b Comparison for transmission at the Fermi level between the DeePTB-NEGF method (T) and DFT-NEGF calculations(\(\hat{T}\)) in structures obtained with different elongation speeds. c RMSE and MAE for zero-bias conductance between DeePTB-NEGF and DFT-NEGF results. Both RMSE and MAE are below 6 × 10−2 G0, ensuring sufficient accuracy for reliable conductance statistical analysis. d Conductance histograms from 10,119 configurations sampled from 85 elongation processes at three different speeds (v = 0.2, 1.0, and 5.0 m/s) compared with experimental measurements. Inset: experimental 1 G0 peak aligns with the v = 0.2 m/s case after shifting the experimental histogram by + 0.04 G0.

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