Width effects on bilayer graphene nanoribbon polarons.

Recent progress in nanoelectronics suggests that stacking armchair graphene nanoribbons (AGNRs) into bilayer systems can generate materials with emergent quasiparticle properties. In this context, the impact of width changes is especially relevant. However, its effect on charged carriers remains elusive. In this work, we investigate the effect of width and interlayer interaction changes on polaron states via a hybrid Hamiltonian that couples the electronic and lattice interactions. Results show the rising of two interlayer polarons: the non-symmetric and the symmetric. The coupling strength needed to induce the transition between states depends on the nanoribbon width, being at the most extreme case of ≈174 meV. Electronic properties such as the coupling strength threshold, carrier size, and gap are shown to respect the AGNR width family 3p, 3p + 1, and 3p + 2 rule. The findings demonstrate that strong interlayer interaction simultaneously delocalizes the carriers and reduces the gap up to 0.6 eV. Additionally, it is found that some layers are more prone to share charge, indicating a potential heterogeneous stacking where a particular electronic pathway is favored. The results present an encouraging prospect for integrating AGNR bilayers in future flexible electronics.

Quasiparticle dynamics by effective [Formula: see text]-field distortion.

Modeling dynamical processes of quasiparticles in low dimensional [Formula: see text]-conjugated systems is challenging due to electron-phonon coupling. We show that this interaction leads to linear potential energy terms in the lattice Lagrangian similar to a local "gravitational" field. The presence of quasiparticles deforms this field in a way analogous to a low-dimension solution of general relativity. Our calculations with analytical expressions for effective [Formula: see text]-fields yield the correct band structure and deliver proper time evolution of the quasiparticle's properties. Furthermore, we report a sharp reduction in the dynamics computational time up to two orders of magnitude, a result that has major simulation implications.