Rational design of [<i>e</i>]-fusion induced high-performance DHP/CPD based photoswitches

Han, Li; Li, Heming; Zuo, Xi; Gao, Quan; Li, Dongmei; Cui, Bin; Fang, Changshui; Liu, Desheng

doi:10.1039/d0cp03827j

Cited by 3 publications

(3 citation statements)

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“…With an increasing bias voltage, the transmission peak at E F for J3c and J4c splits into two distinct peaks, which remain within the bias window while exhibiting enhanced intensity and width; this is the driving force behind the continuous increase in current flow through J3c and J4c (Figure 5). It is noteworthy that, despite the utilization of diverse simulation details, the transmission spectral characteristics of J3 exhibit consistency with the computational findings reported by Han et al for similar molecular junctions [26], thereby substantiating the reliability of our calculations. In contrast, the transmission spectra of J3o and J4o exhibit no transmission peaks at low biases within the bias window (Figure 5).…”

Section: Resultssupporting

confidence: 90%

“…Obviously, there are four bridging configurations of DHP/CPD contacted to zigzag graphene nanoribbon (ZGNR) electrodes as shown in Figure 2 . The bridging manners are named as J1, J2, J3 and J4 configuration respectively, where J3 is the bridging manner adopted by Han et al in similar DHP/CPD molecular junctions [ 26 ]. The closed/open forms of J1 to J4 configurations of the molecular junctions are denoted as J1c/J1o to J4c/J4o for convenience.…”

Section: Resultsmentioning

confidence: 99%

“…In 2013, Roldan et al investigated the switching performance of a DHP derivative molecule using a mechanically controlled break junction (MCBJ) technique and found that the switching ratio between the two isomers could exceed 10 4 [ 25 ]. In recent years, Han et al discovered through theoretical simulations that incorporating an [e]-fusion of aromatic systems on a conjugated macrocycle in DHP/CPD-based molecular devices can enhance their switching performance, with benzo-fused molecular devices achieving up to a 10 3 maximum switching ratio [ 26 ]. These works demonstrate the potential of the DHP/CPD molecule in the construction of high-performance molecular switching devices.…”

Section: Introductionmentioning

confidence: 99%

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Effect of Bridging Manner on the Transport Behaviors of Dimethyldihydropyrene/Cyclophanediene Molecular Devices

Cui,

Dai,

et al. 2024

Molecules

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A molecule–electrode interface with different coupling strengths is one of the greatest challenges in fabricating reliable molecular switches. In this paper, the effects of bridging manner on the transport behaviors of a dimethyldihydropyrene/cyclophanediene (DHP/CPD) molecule connected to two graphene nanoribbon (GNR) electrodes have been investigated by using the non-equilibrium Green’s function combined with density functional theory. The results show that both current values and ON/OFF ratios can be modulated to more than three orders of magnitude by changing bridging manner. Bias-dependent transmission spectra and molecule-projected self-consistent Hamiltonians are used to illustrate the conductance and switching feature. Furthermore, we demonstrate that the bridging manner modulates the electron transport by changing the energy level alignment between the molecule and the GNR electrodes. This work highlights the ability to achieve distinct conductance and switching performance in single-molecular junctions by varying bridging manners between DHP/CPD molecules and GNR electrodes, thus offering practical insights for designing molecular switches.

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Section: Resultssupporting

confidence: 90%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Effect of Bridging Manner on the Transport Behaviors of Dimethyldihydropyrene/Cyclophanediene Molecular Devices

Cui,

Dai,

et al. 2024

Molecules

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Three Mn–viologen complexes containing 1-carboxyethyl-4,4′-bipyridinium: crystal structures, photochromism and theoretical calculations

et al. 2021

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Absorption band structure of the photochromic dimethyldihydropyrene/metacyclophanediene couple. Insight from vibronic coupling theory

Sarkar

Heitz

Boggio‐Pasqua

2022

The Journal of Chemical Physics

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A detailed insight behind the structure of the absorption bands of the photochromiccouple dimethyldihydropyrene (DHP)/metacyclophanediene (CPD) is studied employingvibronic coupling theory. Two separate model molecular Hamiltonians, includinga maximum of four electronic states and eighteen vibrational modes for DHPand five electronic states and twenty vibrational modes for CPD, are constructed in adiabatic electronic representation. The parameters of the Hamiltonians are estimatedfrom the electronic energies obtained from extensive density functional theory (DFT)and time-dependent DFT calculations. Based on these Hamiltonians' parameters, adetailed analysis of the potential energy curves is performed in conjunction with positional and energetic locations of several stationary points in the multi-dimensionalpotential energy surfaces. Based on the results of the electronic structure calculations,quantum nuclear dynamics studies on the electronic excited states of DHPand CPD are performed to understand the impact of the non-adiabatic effects in theformation of the vibronic structures of the absorption bands of these photo-isomers.

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Rational design of [e]-fusion induced high-performance DHP/CPD based photoswitches

Abstract: We report an effective strategy for improving the electronic transport and switching behaviors of dimethyldihydropyrene/cyclophanediene (DHP/CPD)-based photoswitches, an intriguing photoswitchable platform whose isomerization reactions can be triggered by ultraviolet/visible (UV-vis)...

Cited by 3 publications

References 45 publications

Effect of Bridging Manner on the Transport Behaviors of Dimethyldihydropyrene/Cyclophanediene Molecular Devices

Effect of Bridging Manner on the Transport Behaviors of Dimethyldihydropyrene/Cyclophanediene Molecular Devices

Three Mn–viologen complexes containing 1-carboxyethyl-4,4′-bipyridinium: crystal structures, photochromism and theoretical calculations

Absorption band structure of the photochromic dimethyldihydropyrene/metacyclophanediene couple. Insight from vibronic coupling theory

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