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

Autor:	Olowookere, Israel Oluwatobi, Adebambo, Paul Olufunso, Agbaoye, Ridwan Olamide, Raji, Abdulrafiu Tunde, Idowu, Mopelola Abidemi, Kenmoe, Stephane, Adebayo, Gboyega Augustine
Předmět:	HEAT resistant materials HOLE mobility HARD materials ORGANIC semiconductors VICKERS hardness THERMOELECTRIC materials DENSITY functional theory
Zdroj:	Solids (2673-6497); Jun2024, Vol. 5 Issue 2, p278-291, 14p
Abstrakt:	Due to its large hole mobility, organic rubrene (C42H28) has attracted research questions regarding its applications in electronic devices. In this work, extensive first-principles calculations are performed to predict some temperature- and doping-dependent properties of organic semiconductor 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 calculated band structure shows that 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 semiconductor. The calculated transport inverse effective mass and electronic fitness function show that the orthorhombic rubrene crystal structure is a p-type thermoelectric material at high temperatures. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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