Investigation impact of (Ni, Cu) co-doping on the electronic, optical, magnetic, and I-V characteristics of GaP nanosheets.

Context: The impact of the combination of transition metals on the electronic, optical, magnetic, and I-V characteristics of GaP nanosheet was carried out by first-principles density functional theory (DFT) with nonequilibrium green's function calculations. The band energy results of the GaP structure showed a semiconductor feature with a direct band gap of 1.29 eV.

The effect of the oxygen dangling on the thermoelectric properties of organic Thienoisoindigo single-molecule junction.

Context: Theoretical investigation for thermoelectric characteristics of organic Thienoisoindigo single-molecule is carried out using the first-principles calculations based on the density functional theory. It reveals that modifying the position or removing oxygen atoms significantly alters the thermoelectric properties. Transmission coefficient calculations show that the lowest unoccupied molecular orbital (LUMO) dominates across all molecular configurations.

Orientational Effects and Molecular-Scale Thermoelectricity Control.

The orientational effect concept in a molecular-scale junction is established for asymmetric junctions, which requires the fulfillment of two conditions: (1) design of an asymmetric molecule with strong distinct terminal end groups and (2) construction of a doubly asymmetric junction by placing an asymmetric molecule in an asymmetric junction to form a multicomponent system such as Au/Zn-TPP+M/Au. Here, we demonstrate that molecular-scale junctions that satisfy the conditions of these effects can manifest Seebeck coefficients whose sign fluctuates depending on the orientation of the molecule within the asymmetric junction in a complete theoretical investigation. Three anthracene-based compounds are investigated in three different scenarios, one of which displays a bithermoelectric behavior due to the presence of strong anchor groups, including and .

Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations.

Context: This study investigates the impact of arsenic doping on the optical characteristics and electronic structure of zigzag (8, 0) and armchair (4, 4) gallium phosphide nanotubes using first-principles calculations based on the GaPAs system, where x = 0, 0.25, 0.5, 0.

Exploring seebeck-coefficient fluctuations in endohedral-fullerene, single-molecule junctions.

For the purpose of creating single-molecule junctions, which can convert a temperature difference Δ into a voltage Δ the Seebeck effect, it is of interest to screen molecules for their potential to deliver high values of the Seebeck coefficient = -Δ/Δ. Here we demonstrate that insight into molecular-scale thermoelectricity can be obtained by examining the widths and extreme values of Seebeck histograms. Using a combination of experimental scanning-tunnelling-microscopy-based transport measurements and density-functional-theory-based transport calculations, we study the electrical conductance and Seebeck coefficient of three endohedral metallofullerenes (EMFs) ScN@C, ScC@C, and ErN@C, which based on their structures, are selected to exhibit different degrees of charge inhomogeneity and geometrical disorder within a junction.

Thermoelectric Properties of 2,7-Dipyridylfluorene Derivatives in Single-Molecule Junctions.

A series of 2,7-dipyridylfluorene derivatives have been synthesized with different substituents (2H, 2Me, 2OMe, 2CF, and O) at the C(9) position. Experimental measurements on gold|single-molecule|gold junctions, using a modified scanning tunneling microscope-break-junction technique, show that the C(9) substituent has little effect on the conductance, although there is a more significant influence on the thermopower, with the Seebeck coefficient varying by a factor of 1.65 within the series.

Quantum interference and heteroaromaticity of para- and meta-linked bridged biphenyl units in single molecular conductance measurements.

Is there a correlation between the (hetero)aromaticity of the core of a molecule and its conductance in a single molecular junction? To address this question, which is of fundamental interest in molecular electronics, oligo(arylene-ethynylene) (OAE) molecular wires have been synthesized with core units comprising dibenzothiophene, carbazole, dibenzofuran and fluorene. The biphenyl core has been studied for comparison. Two isomeric series have been obtained with 4-ethynylpyridine units linked to the core either at para-para positions (para series 1-5) or meta-meta positions (meta series 6-10).