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

Israel Olowookere; Paul Olufunso Adebambo; Ridwan Olamide Agbaoye; Abdulrafiu Tunde Raji; Mopelola Abidemi Idowu; Stephane Kenmoe; Gboyega Augustine Adebayo

doi:10.20944/preprints202403.1483.v1

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preprints.org > physical sciences > condensed matter physics > doi: 10.20944/preprints202403.1483.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

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

Israel Olowookere

^* ,

Paul Olufunso Adebambo

Ridwan Olamide Agbaoye

Abdulrafiu Tunde Raji

Mopelola Abidemi Idowu

Stephane Kenmoe

^* ,

Gboyega Augustine Adebayo

Version 1 : Received: 24 March 2024 / Approved: 25 March 2024 / Online: 25 March 2024 (12:51:39 CET)

How to cite: Olowookere, I.; 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. Preprints 2024, 2024031483. https://doi.org/10.20944/preprints202403.1483.v1 Olowookere, I.; 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. Preprints 2024, 2024031483. https://doi.org/10.20944/preprints202403.1483.v1

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MDPI and ACS Style

Olowookere, I.; 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. Preprints 2024, 2024031483. https://doi.org/10.20944/preprints202403.1483.v1

APA Style

Olowookere, I., Adebambo, P.O., Agbaoye, R.O., Raji, A.T., Idowu, M.A., Kenmoe, S., & Adebayo, G.A. (2024). Unveiling the Doping and Temperature Dependent Properties of Organic Semiconductor Orthorhombic Rubrene from First-Principles. Preprints. https://doi.org/10.20944/preprints202403.1483.v1

Chicago/Turabian Style

Olowookere, I., Stephane Kenmoe and Gboyega Augustine Adebayo. 2024 "Unveiling the Doping and Temperature Dependent Properties of Organic Semiconductor Orthorhombic Rubrene from First-Principles" Preprints. https://doi.org/10.20944/preprints202403.1483.v1

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: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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