A tight-binding model for the excitonic band structure of a one-dimensional molecular chain: UV-Vis spectra, Zak phase and topological properties

Recently organic optics becomes a hot topic due to the rapid development of organic light-emitting diodes, organic solar cells, and organic photon detectors. The optical spectra of the molecular semiconductors are difficult to solve an model from first-principles because (i) the very large number of atoms in a unit cell and (ii) the accurate theoretical excited state is still under development. Here we present a tight-binding model of an exciton band structure in a molecular chain. We take into account the intra-molecule and charge-transfer excitation within a molecular dimer in a unit cell, then we apply the tight-binding model by including the coupling between two types of excitations. We not only found that our calculations can explain a body of UV-Vis optical spectra of transition-metal phthalocyanines, but also a one-dimensional excitonic topological band structure if we fine-tune the couplings in a dimerized molecular chain. We have found a large space to obtain the topological Zak phase in the parameter space, in which there is a simple linear relationship between the hopping integrals between cells and within cell.