Unveiling the Doping and Temperature Dependent Properties of Organic Semiconductor Orthorhombic Rubrene from First-Principles

Due to its large hole mobility, Organic Rubrene (C42H28) has attracted research questions on its applications in electronic devices. In this work, extensive first-principles calculations were made to predict some temperature and doping dependent properties of Organic Semi- conductor Rubrene. We use Density Functional Theory (DFT) to investigate the electronic structure, elastic and transport properties of the Orthorhombic phase of the Rubrene compound. The calcu- lated band structure shows the Orthorhombic phase has a direct bandgap of 1.26 eV. From the Vickers hardness (1.080 GPa), our calculations show that Orthorhombic Rubrene is not a super hard material and can find useful application as a flexible semicon- ductor. The calculated transport Inverse Effective Mass and Elec- tronic Fitness Function show that the Orthorhombic Rubrene Crystal Structure is a p-type thermoelectric material at high temperatures.