Effect of Temperature on the Conduction Properties of Oligo-phenyl-phenylene (OPP) Molecule

Autor:	H S Aswad, Y M Jajat, S Setianto
Rok vydání:	2017
Předmět:	Materials science Phenylene Chemical physics Molecular conductance Molecule Density functional theory Electronic structure Conjugated system Conductivity Thermal conduction
Zdroj:	IOP Conference Series: Materials Science and Engineering. 202:012093
ISSN:	1757-899X 1757-8981
DOI:	10.1088/1757-899x/202/1/012093
Popis:	In order to design molecular electronic devices, we used conjugated molecule in the form of oligo-phenyl-phenylene (OPP) system to explore and understand the molecular conductance. Although the experimentally technique has obtained information with high accuracy, the process of adsorption on the surface can be investigated in detail on the electronic structure with a theoretical method based on density functional theory (DFT). In this study, we investigated the effect of temperature on the conductivity of OPP molecule using density functional tightbinding (DFTB) and the non-equilibrium Green's function (NEGF) by implementing the code of DFTB (gDFTB) for the calculation of transport to get an electric current of this model. As the results of this simulation, the total energy of the OPP molecule increased proportionally with the temperature increase of about 1 eV. It was caused by conformation changes in the molecular structure of the OPP when getting disruption at higher temperatures.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d6a67c455fece1a899865aaf00cc6dda https://doi.org/10.1088/1757-899x/202/1/012093 Zobrazit plný text záznamu