Abstract
In this work, we study the electrical and thermoelectric properties through carbon bonds acting as nanowires derived from linear unsaturated organic molecules with a π conjugated system composed of isoprene molecules (NWIM) linked to leads. The study of electrical properties is conducted through the length of the NWIM and molecular couplings, and that of thermoelectric properties is conducted through a hemiterpenoid with a single isoprenic unit as the chemical scaffold. We approach the system by modeling it based on a tight-binding Hamiltonian model and solving it by using analytical means such as the renormalization process and Green’s functions. We obtain the transmission probability by utilizing the Fisher–Lee relationship. In the linear response approximation, by analyzing the electronic conductance (G), the thermal conductance (κ), the Seebeck coefficient (S), and the figure of merit (ZT), the molecular system clearly shows a behavior similar to that of a semiconductor material, obtaining a better thermoelectric performance with an asymmetric transmission probability at the edges of the band. Remarkably, by careful selection of the Fermi energy, the system plays an important role in the effectiveness of the ZT. These results offer a novel approach to molecular-based device designs, where the change in conductance due to the length effect in the NWIM can produce changes in the insulator–conductor states.
Highlights
Despite the broad structural and electronic complexity at the molecular level, advances have been made in the synthesis, characterization, and assembly of molecules at the nanometric scale, such as the manufacture of rectifiers, electronically configurable logic gates, negative differential resistance (NDR) devices, field-effect transistors (FET), switches, and memories, among others
For all the molecular NWIM models, we calculated the thermoelectric properties considering two cases, either non-renormalized or renormalized. For the former, we considered εZ or εx with a certain energy value, and for the latter, we performed a renormalization procedure for the εZ or εx values described in Sec
We begin by determining the transmission probability as a function of the Fermi energy through the hemiterpenoid NW1 (Fig. 2) in two scenarios: at weak (Γ = 0.001 eV, gray line) and strong (Γ = 2.0 eV, blue line) lead–NWIM coupling
Summary
Technological advances have been exponential and in parallel with the reduction in electronic devices’ size. It has been found that mesoscopic and nanometric systems can have completely different physico-chemical properties from those at the micro- and macroscopic scales, all without modifying their structural composition. In particular, molecules within the range of 0.2–10 nm have shown great potential for use in electronic devices, such as micro-lattices and/or biochips with particular electrical characteristics. Despite the broad structural and electronic complexity at the molecular level, advances have been made in the synthesis, characterization, and assembly of molecules at the nanometric scale, such as the manufacture of rectifiers, electronically configurable logic gates, negative differential resistance (NDR) devices, field-effect transistors (FET), switches, and memories, among others.7,15–17One of the strategies while synthesizing nanometric materials is the use of molecules with self-assembly and self-organization behavior (which intrinsically have many organic and inorganic macromolecules) due their thermodynamically driven intermolecular interactions conforming macromolecular 2D or 3D arrays from their single molecules. This self-ordering provides a synergy between single and grouped molecules, enhancing many properties of a molecular system, such as magnetic, thermal, and electronic transport properties with phase coherence, among others. One of the strategies while synthesizing nanometric materials is the use of molecules with self-assembly and self-organization behavior (which intrinsically have many organic and inorganic macromolecules) due their thermodynamically driven intermolecular interactions conforming macromolecular 2D or 3D arrays from their single molecules.. One of the strategies while synthesizing nanometric materials is the use of molecules with self-assembly and self-organization behavior (which intrinsically have many organic and inorganic macromolecules) due their thermodynamically driven intermolecular interactions conforming macromolecular 2D or 3D arrays from their single molecules.14 This self-ordering provides a synergy between single and grouped molecules, enhancing many properties of a molecular system, such as magnetic, thermal, and electronic transport properties with phase coherence, among others. A molecule must have a way to interact with other scitation.org/journal/adv components at its chemical frontiers, and it must have feasible intramolecular electron mobility; molecular wires have become important
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