Extended Data Fig. 4: Spin-polarized DFT calculations.

The calculated band structure, density of states (DOS) (broadening: 0.05 eV) and LDOS maps of (a) pristine 3ZGNR with primitive unit cell, (b) pristine 3ZGNR in supercell, and (c) strained 3ZGNR. The supercell of the pristine 3ZGNR considered in (b) has been chosen to contain the same number of units as the unit cell of the strained 3ZGNR in (c). In order to maintain the strain pattern consistent with that of the ZnPor-3ZGNR, the strained 3ZGNR model in (c) was built by removing the Por units from the geometry optimized ZnPor-3ZGNR. The unsaturated carbon atoms were then passivated with hydrogen atoms. During geometry optimization of the resulting structure, the backbone of the 3ZGNR was fixed, allowing only the hydrogen atoms to relax. Simulated LDOS maps and spin density maps are shown in the third column. These were evaluated in a plane 3 Å above the ribbon.