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

4th International Conference on Advanced Materials Science and Technology

Setianto, S.^1 ; Aswad, H.S.^1 ; Jajat, Y.M.^1

Department of Physics, Universitas Padjadjaran Bandung, Jl. Raya Jatinangor KM. 21, Sumedang

45363, Indonesia^1

关键词: Conduction properties;    Conjugated molecules;    Effect of temperature;    Molecular conductance;    Molecular electronic device;    Non-equilibrium Green's function;    Temperature increase;    Theoretical methods;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/202/1/012093/pdf
DOI  :  10.1088/1757-899X/202/1/012093

来源: IOP

【 摘 要 】

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.