Dialkynylferrocenes exhibit attractive electronic and rotational features that make them ideal candidates for use in molecular electronic applications. However previous works have primarily focussed on single-molecule studies, with limited opportunities to translate these features into devices. In this report, we utilise a variety of techniques to examine both the geometric and electronic structure of a range of 1,1'-dialkynylferrocene molecules, as either single-molecules, or as self-assembled monolayers. Previous single molecule studies have shown that similar molecules can adopt an 'open' conformation. However, in this work, DFT calculations, STM-BJ experiments and AFM imaging reveal that these molecules prefer to occupy a 'hairpin' conformation, where both alkynes point towards the metal surface. Interestingly we find that only one of the terminal anchor groups binds to the surface, though both the presence and nature of the second alkyne affect the thermoelectric properties of these systems. First, the secondary alkyne acts to affect the position of the frontier molecular orbitals, leading to increases in the Seebeck coefficient. Secondly, theoretical calculations suggested that rotating the secondary alkyne away from the surface acts to modulate thermoelectric properties. This work represents the first of its kind to examine the assembly of dialkynylferrocenes, providing valuable information about both their structure and electronic properties, as well as unveiling new ways in which both of these properties can be controlled.
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http://dx.doi.org/10.1039/d2sc00861k | DOI Listing |
J Mol Model
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Department of Physical and Numerical Sciences, Qurtuba University of Science and Information Technology, Peshawar, 25100, Pakistan.
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December 2024
Anhui Province Engineering Research Center of Flexible and Intelligent Materials, School of Chemistry and Chemical Engineering, Hefei University of Technology, 230009 Hefei, China. Electronic address:
Lead Sulfide (PbS) has garnered attention as a promising thermoelectric (TE) material due to its natural abundance and cost-effectiveness. However, its practical application is hindered by inherently high lattice thermal conductivity and low electrical conductivity. In this study, we address these challenges by surface functionalization of PbS nanocrystals using CuS molecular complexes-based ligand displacement.
View Article and Find Full Text PDFNanoscale Horiz
December 2024
Electrical and Computer Engineering, The Grainger College of Engineering, University of Illinois Urbana-Champaign, Urbana, USA.
Antiferromagnetic materials have several unique properties, such as a vanishingly small net magnetization, which generates weak dipolar fields and makes them robust against perturbation from external magnetic fields and rapid magnetization dynamics, as dictated by the geometric mean of their exchange and anisotropy energies. However, experimental and theoretical techniques to detect and manipulate the antiferromagnetic order in a fully electrical manner must be developed to enable advanced spintronic devices with antiferromagnets as their active spin-dependent elements. Among the various antiferromagnetic materials, conducting antiferromagnets offer high electrical and thermal conductivities and strong electron-spin-phonon interactions.
View Article and Find Full Text PDFACS Nano
December 2024
Sauvage Laboratory for Smart Materials, School of Materials Science and Engineering, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China.
Featuring the capabilities of self-power, low dark current, and broadband response, photothermoelectric (PTE) detection demonstrates great potential for application in the military and civilian fields. The development of materials with an intrinsically high efficiency for PTE energy conversion and the in-depth study of its thermoelectric properties on the device performance are of great significance. Here, we reported a quasi-one-dimensional (quasi-1D) van der Waals (vdW) TaSe crystal as a promising material candidate for PTE detection.
View Article and Find Full Text PDFPhys Chem Chem Phys
December 2024
School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Ave, Block N4.1, 639798, Singapore.
SbSiTe is a promising 2D material for medium-temperature thermoelectric applications, with the thermoelectric figure of merit approaching 1 at 823 K. However, its widespread use has been limited by relatively low power factor values. In this study, we successfully enhanced the performance of SbSiTe by introducing Yttrium nanocomposites.
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