Fig. 4

Illustration of the two-probe systems (a) where semi-infinite left and right electrode regions (red shaded region) are in contact with the central scattering region. For the electrodes and scatter regions, 3 × 3 supercells without and with NO are used, respectively. In b1 and c1, we display the I−V curves of pure PG and PG with the NO and NO₂ adsorption. The transmission spectra under zero bias are shown in c1 and c2