Olowookere, I.O.; Adebambo, P.O.; Agbaoye, R.O.; Raji, A.T.; Idowu, M.A.; Kenmoe, S.; Adebayo, G.A. Unveiling the Doping- and Temperature-Dependent Properties of Organic Semiconductor Orthorhombic Rubrene from First Principles. Solids2024, 5, 278-291.
Olowookere, I.O.; Adebambo, P.O.; Agbaoye, R.O.; Raji, A.T.; Idowu, M.A.; Kenmoe, S.; Adebayo, G.A. Unveiling the Doping- and Temperature-Dependent Properties of Organic Semiconductor Orthorhombic Rubrene from First Principles. Solids 2024, 5, 278-291.
Olowookere, I.O.; Adebambo, P.O.; Agbaoye, R.O.; Raji, A.T.; Idowu, M.A.; Kenmoe, S.; Adebayo, G.A. Unveiling the Doping- and Temperature-Dependent Properties of Organic Semiconductor Orthorhombic Rubrene from First Principles. Solids2024, 5, 278-291.
Olowookere, I.O.; Adebambo, P.O.; Agbaoye, R.O.; Raji, A.T.; Idowu, M.A.; Kenmoe, S.; Adebayo, G.A. Unveiling the Doping- and Temperature-Dependent Properties of Organic Semiconductor Orthorhombic Rubrene from First Principles. Solids 2024, 5, 278-291.
Abstract
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.
Keywords
Electronic Structure; DFT; Thermoelectric; Organic Semiconductor Rubrene; Transport Properties
Subject
Physical Sciences, Condensed Matter Physics
Copyright:
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