Tuning the Thermoelectric Properties of Ferrocene Molecular Junctions

International Conference on Materials Engineering and Science

Noori, Mohammed D.^1 ; Al-Jobory, Alaa A.^2

Physics Department, College of Science, University of Thi Qar, Iraq^1

Physics Department, College of Education for Pure Science, University of Anbar, Anbar, Iraq^2

关键词: Electrical conductance;    Exchange and correlation functionals;    Ferrocenes;    Functional approximation;    Seeback coefficients;    Spin-dependent transmission;    Spin-dependent transport properties;    Thermoelectric properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/454/1/012143/pdf
DOI  :  10.1088/1757-899X/454/1/012143

来源: IOP

【 摘 要 】

The calculations of thermoelectric and transport properties have been carried out by using the SIESTA implementation of density functional theory (DFT), with a generalized gradient functional approximation (GGA-PBE) for the exchange and correlation functionals. In this work we have compared the thermoelectric properties of FeCP with two different configurations. The results show that the spin-dependent transport properties can be affected by the molecular structure and the substitution of the terminal thiol groups plays an important role on the spin-dependent transmission of the molecular junctions. Meanwhile, electrical conductance and thermal conductance also affected. The thermoelectric properties of Ferrocene (FeCp2) for these two different configurations have been compared. Thus, all these transport properties are combined to produce a good value of the roomerature figure of merit ZT.