Electrical and thermal properties of GaAs

Density functional theory combined with non-equilibrium Green’s function approach was applied to study the electrical and thermal properties of ternary 2D GaAs1−x Px (x = 0.0, 0.25, 0.50, 0.75, 1.00) attached to 2D germanene electrodes. The dependence of the electrical conductance, IV characteristics and thermopower on the concentration of phosphorene was investigated in depth. The increased presence of P supports the impedance towards moving electrons and consequently reduces the forward and backward currents, and thermopower

Gas sensor based on graphene sheet derivatives decorated by Ni and As atoms

Studying toxic gases is more important because it is related to the health of humans. Therefore, it is appropriate to make some theoretical calculations to cover this topic. This study selectivity tunes the graphene derivatives’ ability to sense the most common gases in the atmosphere such as carbon monoxide, carbon dioxide, and oxygen. This involves a pristine and doped Gr-sheets complex with three gases. Density Functional Theory (DFT) was employed to investigate the electronic structures of 12 graphene-based sheets. The bandgap simulations demonstrate the effect of doping and complexing graphene sheets with different segments, that result in a sensing signature. The bandgap calculations also prove that the studied graphene derivatives selectively bind to different gases and this characteristic is in good agreement with the total energy calculations. Our results show that the electrical properties of graphene are improved with doping by Ni and As

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, 2CF3, 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. The combined experimental and computational study, using density functional theory calculations, provides insights into the interplay of conductance and thermopower in single-molecule junctions and is a guide for new strategies for thermopower modulation in single-molecule junctions

Erratum:Molecular-scale thermoelectricity: as simple as 'ABC' (Nanoscale Adv. (2020) 2 (5329–5334) DOI: 10.1039/D0NA00772B)

The authors regret that the name of one of the authors (Troy L. R. Bennett) was shown incorrectly in the original article. The corrected author list is as shown above. The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers