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Based on density functional theory calculations, the structural andelectronic properties of polythiophene in periodic and oligomer forms have beeninvestigated. In particular, the effects of Li or Cl adsorption onto amonolayer and Li or Cl-intercalation into bulk or bilayer polythiophene areaddressed using periodic calculations. The binding energy of Li or Cl adsorbedbulk or bilayer polythiophene is significantly larger than for the monolayer.The trends in the binding energy as a function of adsorbent remain the same forboth the periodic and molecular cases. The band gap or HOMO-LUMO gap and chargetransfer are analysed. In addition, for the bulk or bilayer, different kinds ofstacking have been considered. It is found that the parallel bulk or bilayerstructure is energetically favorable compared to flipping the second layer by180$^\circ$. This has been considered for both the periodic and oligomer forms.Moreover, for Li adsorption, polarons are found to be more stable thanbipolarons, while the situation is opposite for Cl adsorption. The detailedanalysis of the present study will be useful for understanding the structuralproperties and the tuneability of the electronic states, which is an importantstep to construct polythiophene based electronic devices.

The Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic Versus Molecular Calculations