Mechanisms of the odd-even effect and its reversal in rectifying performance of ferrocenyl-n-alkanethiolate molecular diodes

Wang, Shan; Wei, Mingzhi; Hu, Guichao; Wang, Chuan‐Kui; Zhang, Guang-Ping

doi:10.1016/j.orgel.2017.06.025

Cited by 28 publications

(28 citation statements)

References 55 publications

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“…To address question (ii), namely, why X = H shows an increased tunneling rate compared to the halogen-terminated SAMs despite their similar Δ E HOMO values, we will now present an investigation of the impact of their interaction with a top contact. Given that the GaO x /EGaIn top contact employed in the experiments is difficult to describe microscopically, we used Au as a physisorbed contact instead as this approach can already provide us with a qualitative understanding of the impact of the interaction effects with the SAM (as has been shown in other theoretical studies − ). For simplicity, we focus on a comparison between X = H and X = I (since all halogen terminated SAMs behave similarly).…”

mentioning

confidence: 99%

Interplay of Collective Electrostatic Effects and Level Alignment Dictates the Tunneling Rates across Halogenated Aromatic Monolayer Junctions

Chen

Annadata

Kretz

et al. 2019

J. Phys. Chem. Lett.

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Predictions about the electrical conductance across molecular junctions based on self-assembled monolayers (SAMs) are often made from the SAM precursor properties. Collective electrostatic effects, however, in a densely packed SAM can override these predictions. We studied, experimentally and theoretically, molecular tunneling junctions based on thiolate SAMs with an aromatic biphenyl backbone and variable, highly polarizable halogen termini X (S-(C 6 H 5 ) 2 X; X = H, F, Cl, Br, or I). We found that the halogen-terminated systems show tunneling rates and dielectric behavior that are independent of X despite the large change in the electronegativity of the terminal atom. Using density functional theory, we show that collective electrostatic effects result in modulations of the electrostatic potential that are strongly confined spatially along the direction of charge transport, thereby rendering the role of the halogen atoms insignificant for SAMs with conjugated backbones.

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mentioning

confidence: 99%

Interplay of Collective Electrostatic Effects and Level Alignment Dictates the Tunneling Rates across Halogenated Aromatic Monolayer Junctions

Chen

Annadata

Kretz

et al. 2019

J. Phys. Chem. Lett.

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“…Some of these biomolecular devices have already been introduced in the arena of biomedicine. The theoretical design of these nanodevices has been implemented using the Atomistix-Tool Kit and Virtual Nano Laboratory (ATK-VNL)-based Quantumwise software simulator version 13.8.0 [69][70][71][72][73][74][75][76]. Even Quantum Cellular Automata (QCA) logic can be theoretically implemented using DFT and NEGF-based first-principle approach [77].…”

Section: Molecular-level Research Work Based On Electrical Dopingmentioning

confidence: 99%

Electrically Doped Nanoscale Devices Using First-Principle Approach: A Comprehensive Survey

Dey

Ahmadian

et al. 2021

Nanoscale Res Lett

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Doping is the key feature in semiconductor device fabrication. Many strategies have been discovered for controlling doping in the area of semiconductor physics during the past few decades. Electrical doping is a promising strategy that is used for effective tuning of the charge populations, electronic properties, and transmission properties. This doping process reduces the risk of high temperature, contamination of foreign particles. Significant experimental and theoretical efforts are demonstrated to study the characteristics of electrical doping during the past few decades. In this article, we first briefly review the historical roadmap of electrical doping. Secondly, we will discuss electrical doping at the molecular level. Thus, we will review some experimental works at the molecular level along with we review a variety of research works that are performed based on electrical doping. Then we figure out importance of electrical doping and its importance. Furthermore, we describe the methods of electrical doping. Finally, we conclude with a brief comparative study between electrical and conventional doping methods.

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“…9−17 However, due to different hardnesses, atom-sized gold and silver will show intriguing differences in their physical properties, including the dynamics processes, contact configurations, and electron transport properties, when they are used as nanoelectrodes in the molecular junctions. 15,16,35 To verify these considerations, in this work, exhaustive ab initio calculations are performed on the forming processes of 1,4- diethynylbenzene molecular junctions with gold and silver electrodes. Especially, after ab initio-based adiabatic simulations of the molecule junction evolution processes, the nonadiabatic method is developed to reveal the forming process difference and contact configuration difference between the molecular junctions with gold and silver electrodes.…”

Section: Introductionmentioning

confidence: 99%

“…The electron transport properties of molecular junctions are closely related to the structures of the functional molecules, molecule–electrode interface configurations, electrode–electrode distances, and so forth. − However, different electrode materials can also result in much different transport properties for the same functional molecule, − which are generally attributed to different mechanisms, such as different energy band structures of the electrodes, , different molecule–electrode coupling strengths, and different molecule–electrode interface configurations. ,, Due to the excellent conductivity and prominent extensibility, gold is the most commonly used electrode material in molecule junction investigations. − The conductivity of silver is higher than that of gold, so silver has also been extensively studied in molecular electronics. ,,− It is found that the conductance of ethynyl-terminated molecular junctions with silver electrodes is much higher than that of the molecular junctions with gold electrodes . However, this conductance difference is obviously not due to the different conductivities between gold and silver. − The preliminary calculations show that it may be attributed to the different contact configurations of the molecular junctions with different metal electrodes .…”

Section: Introductionmentioning

confidence: 99%

“…Based on our knowledge, we consider that these issues are closely related to the hardness of the atom-sized interface of nanoscale electrodes, which dominates the configuration evolutions in the forming processes of molecular junctions, , but have been seldom concerning so far. Gold and silver are the elements of the same family; thus, for general consideration, their chemical properties are somewhat alike. − However, due to different hardnesses, atom-sized gold and silver will show intriguing differences in their physical properties, including the dynamics processes, contact configurations, and electron transport properties, when they are used as nanoelectrodes in the molecular junctions. ,, To verify these considerations, in this work, exhaustive ab initio calculations are performed on the forming processes of 1,4-diethynylbenzene molecular junctions with gold and silver electrodes. Especially, after ab initio-based adiabatic simulations of the molecule junction evolution processes, the nonadiabatic method is developed to reveal the forming process difference and contact configuration difference between the molecular junctions with gold and silver electrodes.…”

Section: Introductionmentioning

confidence: 99%

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Decoding Forming Processes of Different Contact Configurations in Au- and Ag-Electrode Single-Molecule Junctions

et al. 2021

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Revealing the details of the configuration evolution process at the atom-sized level is fundamentally significant for understanding the interface configuration and further the electron transport property of molecular junctions. However, it is still prohibitively difficult to directly detect the geometric structure of the molecular junction with atom-sized precision in experiment presently. Here, ab initio-based adiabatic and nonadiabatic geometry evolution simulation methods are used to reveal the forming processes of single-molecule junctions. By applying this method, we systematically investigate the forming processes of 1,4-diethynylbenzene molecular junctions with gold and silver electrodes. The numerical results demonstrate that due to different hardnesses of gold and silver, when fabricating the 1,4-diethynylbenzene molecular junction with Ag electrodes by stretching, the ethynyl end is very easy to be adsorbed on the hollow position of the Ag electrode by spontaneously pushing the tip Ag atom aside. However, for the Au-electrode system, the Au atom on the electrode tip is very difficult to be pushed aside, so the ethynyl end is generally adsorbed on the tip atom of the Au electrode. These specific yet significant differences in the forming processes of ethynyl-ended molecular junctions thereby result in the higher conductance of Ag-electrode systems compared with that of Au-electrode ones in experimental measurements.

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Mechanisms of the odd-even effect and its reversal in rectifying performance of ferrocenyl-n-alkanethiolate molecular diodes

Cited by 28 publications

References 55 publications

Interplay of Collective Electrostatic Effects and Level Alignment Dictates the Tunneling Rates across Halogenated Aromatic Monolayer Junctions

Interplay of Collective Electrostatic Effects and Level Alignment Dictates the Tunneling Rates across Halogenated Aromatic Monolayer Junctions

Electrically Doped Nanoscale Devices Using First-Principle Approach: A Comprehensive Survey

Decoding Forming Processes of Different Contact Configurations in Au- and Ag-Electrode Single-Molecule Junctions

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