Tuning the Length-Dependent Conductance of Thiophene and Furan’s Derivatives Via Connectivity

Mijbil, Zainelabideen Y.; Al-Jobory, Alaa

doi:10.1007/s11664-020-08496-x

Cited by 6 publications

(3 citation statements)

References 51 publications

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“…Hence, one can conclude that the connectivity generates the anti-resonance, and the hetero-motif tunes the location of the anti-resonance. The dependence of anti-resonance on connectivity has also been approved for hetero-aromatic hydrocarbons in our previous work [35]. So, these two factors control the quality of the electrical conductance of the molecule.…”

Section: Resultsmentioning

confidence: 92%

Precise control of single-phenanthrene junction’s conductance

2022

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The electronic transmission of fifteen potential configurations of single-phenanthrene junction has been theoretically investigated. The structures include para-para, para-meta, and meta-meta combined with phenyl pendant group and substituted nitrogen atom. The results show that the para-meta, which offers a tunable antiresonance in the HOMO-LUMO gap, is the most suitable for synthesizing nano-device. The antiresonance is susceptible (unsusceptible) to the heteromotif location at site four (five). Hence, our paper presents the appropriate hetero-motif conditionstype and location-to synthesize molecular devices with the desired electronic conductance. The study also deepen the understanding of the molecular conductance by demonstrating the active and inactive sites to create and tune antiresonances. It finally introduces the essential impact of connectivity, quantum interference, and aromaticity in controlling the conductance of singlephenanthrene junction.

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Section: Resultsmentioning

confidence: 92%

Precise control of single-phenanthrene junction’s conductance

2022

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“…Dual polarization basis sets are applied with a (51 × 51 × 1) Monkhorst-Pack lattice starting from point k in the Brillouin zone integration when all forces on each atom are below the (40 eV A -1 ) tolerance limit. The band structure and density of state are calculated, we first use the SIESTA [24], software of density functional theory to obtain the average material-specific Hamiltonian field for each structure. This is done by looking at the geometry optimized for each intersection.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Theoretical Study of Electronic and Thermoelectric Properties of Ultra-Thin Silicene and Germanene

Zareed,

Dahham,

Al-Jobory

2024

Tikrit J. Pure Sci.

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In this study, we used the Non-Equilibrium Green Function (NEGF) and Density Functional Theory (DFT) to analyze the nanoscale electronic properties of silicene and germanene structures, the band structure and Density of State (DOS) for the unit cell of silicene and germanene are found that the energy gap is (0 eV) in both. A comparison was made between silicene and germanene in terms of electrical and thermal properties, by calculating the transmission coefficient T(E) for silicene patterns (Si1, Si2, Si3, and Si4) and germanene patterns (Ge1, Ge2, Ge3, and Ge4). The results show that T(E) decreases with increasing etching depth, which also leads to a decrease in electronic conductivity. Moreover, the value of the Seebeck coefficient (S) increases with increasing drilling depth, and also the sign of S varies from a positive value for (Si1, Si4, Ge1, Ge2, Ge4) to a negative value for (Si2, Si3, Ge3) at Fermi level (Ef) equal to (0 eV). The highest value of the figure of merit is about (1.8) for the Ge4 structure.

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“…It's important to take into account the various insitu configurations of NH3 adsorption on pure graphene, however previous studies have shown that the adsorption energy values are extremely low regardless of the configuration used[27][28].…”

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confidence: 99%

Effect the concentration of NH3 gas adsorbed on the graphene sheet on the electrical and thermal properties: A theoretical study

Al-Alousi

2023

JUAPS

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To differentiate the potential of graphene sensors, research into how the grafted particles interact with the graphene sheet is essential. We employed calculations based on the "density functional theory DFT,"to analyze the characteristics of native and Pt-grafted graphene sheets with NH3 gas adsorption on their surface. Our goal is to determine how will the material may serve as a gas sensor. Increased charge transfer was seen after NH3 gas molecules were adsorbed on the surface of Pt-decorated graphene that was significantly larger, smaller intermolecular distance, and had higher orbital hybridization as compared to virgin graphene. also, that they showed excellent sensitivity to ammonia (NH3) at room temperatures.

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Tuning the Length-Dependent Conductance of Thiophene and Furan’s Derivatives Via Connectivity

Cited by 6 publications

References 51 publications

Precise control of single-phenanthrene junction’s conductance

Precise control of single-phenanthrene junction’s conductance

Theoretical Study of Electronic and Thermoelectric Properties of Ultra-Thin Silicene and Germanene

Effect the concentration of NH3 gas adsorbed on the graphene sheet on the electrical and thermal properties: A theoretical study

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