Structural, electronic and optical properties of furan based materials at bulk level for photovoltaic applications: A first-principles study

The low cost, highly stable and earth abundant furan-based small molecules have been recognized to be prospective and innovative organic semiconductor materials (OSMs) for optoelectronic applications. In this article, we explore various optoelectronic properties of conjugated isomers containing bifuran (TFFT) and bithiophene (FTTF)) by employing the density functional theory (DFT) based ultrasoft pseudopotential approach. Our investigations specify the TFFT as a wide and direct bandgap semiconductor with bandgap value of 2.00 eV. Whereas, the bandgap of FTTF is found to be reduced by 0.239 eV in comparison with TFFT owing towards the effect from p-orbitals of carbon and sulfur atoms present at the center of molecular crystal structure. The reduction in the energy and the density of states (DOS) for the compounds in current study endorsed that bandgap could be tuned to any desired value for optoelectronic applications through derivatives designing. Moreover, the achieved outcomes for optoelectronic parameters like dielectric function, conductivity, refractive index, reflectivity, extinction coefficient and energy loss function validates their suitability to use them in electro-optical devices.