First principle approach to elucidate transport properties through l-glutamic acid-based molecular devices using symmetrical electrodes

Sikri, Gaurav; Sawhney, Ravinder Singh

doi:10.1007/s00894-020-4323-x

Cited by 10 publications

(2 citation statements)

References 71 publications

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“…The D and A are linked through an insulating group, the bridge (B), to which both are chemically bonded, thus leading to the D-B-A triad structure . A well-accepted and simple mechanism to explain the charge transport through molecular tunneling junctions is based on the presence of energetically accessible molecular orbitals, that is, the existence of molecular orbitals near the Fermi level (E F ) of electrodes acting as the transmission channel. ,− Frequently, the highest occupied molecular orbital (HOMO) of the D is reported to be the energetically accessible molecular orbital in D-B-A systems. − When a voltage is applied, the chemical potential of electrodes is modified, thus creating a potential window. The accessible molecular orbital will then follow the potential of the nearest electrode.…”

Section: Introductionmentioning

confidence: 99%

Bridge Effect on Molecular Rectification: Linearly Conjugated, Cross-Conjugated, and Saturated Bridges

2023

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The bridge is a crucial component of the donor-bridge-acceptor (D-B-A) architecture when studying electron transport properties and molecular electronics. In this work, we explore the influence of the bridge on molecular rectification using the nonequilibrium Green’s function coupled with density functional theory. The systems considered here are phenylene-based structures with and without amino (−NH2) and nitro (−NO2) substituents at the D and A subunits, respectively. We define six different bridge structures with linearly conjugated, cross-conjugated, and saturated bonds. We calculate electron transport properties to obtain the current-voltage I–V characteristics and rectification ratios (R) at low bias voltages. Our results show that the I–V characteristics of the systems without substituents are symmetrical, suggesting a wire-like behavior. As expected, rectification is only present in the systems with substituents. The R is maximum in the D-XC-A system, with a value of 2.32 at 0.15 V, where XC is a cross-conjugated bridge. However, we conclude that the best rectification performance, with a R of 1.62, is that of the D-double-A system since the conductance is not compromised to promote rectification.

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Section: Introductionmentioning

confidence: 99%

Bridge Effect on Molecular Rectification: Linearly Conjugated, Cross-Conjugated, and Saturated Bridges

2023

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“…Natural amino acids and related compounds represent a crucial basis for biologically active compounds, chiral organocatalysts, and chiral ligands as well as for the design of innovative materials and molecular devices …”

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confidence: 99%

N-Aminoacyl-3-amino-nido-carboranes as a Group of Boron-Containing Derivatives of Natural Amino Acids

et al. 2022

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Molecular electronics behaviour of l-aspartic acid using symmetrical metal electrodes

Sikri

Sawhney

2021

J Mol Model

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First principle approach to elucidate transport properties through l-glutamic acid-based molecular devices using symmetrical electrodes

Cited by 10 publications

References 71 publications

Bridge Effect on Molecular Rectification: Linearly Conjugated, Cross-Conjugated, and Saturated Bridges

Bridge Effect on Molecular Rectification: Linearly Conjugated, Cross-Conjugated, and Saturated Bridges

N-Aminoacyl-3-amino-nido-carboranes as a Group of Boron-Containing Derivatives of Natural Amino Acids

Molecular electronics behaviour of l-aspartic acid using symmetrical metal electrodes

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