Fig. 4. Calculated electronic and contact properties.

(A) Band alignment of Au/1L and Au/2L metal-semiconductor junction. Four valance states responsible for the hole transport are marked (the band structure is shown in fig. S8). The color of these states indicates different DOSs as shown by the color bar. (B) Total DOS for 1L (blue solid line) and 2L C₈-BTBT (red solid line). Blue and red arrows mark the highest-energy valence bands for 1L and 2L, respectively. (C) Spatial distribution of the molecular orbitals at G point for 1LVB1 and 1LVB2. (D) Spatial distribution of the molecular orbitals at G and X point (0.5, 0, 0) for 2LVB1 using an isosurface of 0.0005 e bohr⁻³.