First-principles study on optoelectronic properties of new quinacridone dye derivatives in dye sensitized photovoltaic cells

Abstract

In this work, we design new organic dyes for dye sensitized photovoltaic cells (DSPVs). We use density functional theory (DFT) and time dependent-density functional theory (TD-DFT) calculations to study the novel dyes based quinacridone derivatives (A1-A8). In particular, we examine the molecular orbitals distributions, absorption proprieties, light collection efficiency, injection driving force, electronic vertical excitation energy and oscillator forces. We reveal that all designed molecules have a low band gap and excellent optical properties. In addition, we investigate the photovoltaic performance of new dyes. Therefore, the engineered dyes present a potential effective electron injection into the semiconductor conduction band. The achieved outcomes motivate the scientific committees to investigate such molecules experimentally, that might improve the efficiency of dye sensitized photovoltaic cells (DSPVs).