Applied Chemical Engineering

Thermoelectric properties of naphthalene bridge tetracyanoquinodimethane based molecular Junctions

Asrra Modhir Habeeb

Babylon University, College of Science for Women, Iraq

Hussein Neama Najeeb

Babylon University, College of Science for Women, Iraq

Qussay Mohammed Salman

Babylon University, College of Science for Women, Iraq

DOI: https://doi.org/10.59429/ace.v9i2.5888

Keywords: DFT; Conductance; Seebeck Coefficient; Naphthalene

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Abstract

This determined the electrical characteristics of the six-naphthalene bridge tetracyanoquinodimethane dye that were suggested. The characteristics were determined by plotting energy and temperature against one another. The SIESTA-trunk-426 program was used for the relaxation of the dyes under study by employing the Generalized Gradient Approximation/Double Zeta Density Functional Theory (GGA/DZ-DFT). The Gollum program was employed for The SIESTA-trunk-426 algorithm was used to relax the dyes under examination using the Generalized Gradient Approximation/Double Zeta Density Functional Theory (GGA/DZ-DFT). Calculating the electrical characteristics of the dyes under study. Initially, each dye was inserted between two gold electrodes, and the dye, along with the confined layers of the electrodes, were allowed to react a second time to form the relaxed structures. Electrical conductivity, conductance, thermal conductivity, and the Seebeck coefficient were examined.

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