Quasi-particle band structure and optical properties of Perylene Crystal for Solar Cell Application: A G0W0 Calculations

Abstract

Abdullahi Lawal* , Musa Bello and Ahmed Musa Kona

The increased demand for clean energy due to future fear of scarcity and alarming pollution threats from fossil fuels, has propelled stringent drive on the search for alternative energy source including photovoltaic technology. This technology relies on renewable source and is green, ecofriendly and easily avoidable. In view of the role of photovoltaic technology on organic compound for electronic transition, this study is designed to implement theoretical calculations of structural, electronic and optical properties of the perylene crystal using highly accurate first-principles approach for a many-body perturbation theory (MBPT). The calculated lattice parameters of perylene with GGA-PBE are reasonably in good agreement with experimental measurement.

Many-body perturbation theory (MBPT) based on the G0W0 approximation was used for the calculation of band structure. The bandgap value of 2.4 eV, obtained was consistent with the expected range from experiment (i.e, 2.33-2.46 eV). The optical properties including absorption coefficient, reflectivity, refractive index and energy loss function are derived from the calculated complex dielectric function to understand the optical behavior of perylene. Optical properties calculations show that the results obtained within G0W0 approximation are also close to experimental results. With the evaluated optical gap of 2.4 eV and the expected strong absorption of perylene crystal in the visible light, the investigated material is most likely suitable for solar cell application.