Figure 1. The photocurrent cancellation in layered PNT and its electronic and wavefunction origins.

The (a) photocurrent (assuming 0.1 W cm⁻² light absorption), (b) k-resolved photocurrent and (c) band structure and real-space wavefunction isosurfaces corresponding to the states indicated by the rectangular regions, of the 1 × 1 × 3-layered PNT. In b, the colour gives the value of the photocurrent response σ (A V⁻²). The near-gap response is dominated by the region around the line from X to R, and changes direction along this path. indicates R plus a reciprocal lattice vector, so that traverses the Brillouin zone. (d) The shift vector for the k points along the X–R line in the Brillouin zone of the 1 × 1 × N-layered PNT.