Multi-functional switch effect in interlocking molecular rotators-on-graphene systems using electric fields

Li, Xiaobo; Qi, Fei; Zhao, Rundong; Qiu, Zijie; Li, Yun; Zhou, Guanghui

doi:10.1039/d1tc05773a

Cited by 20 publications

(10 citation statements)

References 71 publications

(136 reference statements)

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“…The exchange correlation functional was also selected as GGA-PBE. A double-ζ plus polarization basis adopted to the electron wave function [9,10,[47][48][49]. In geometric optimization, the convergence criterion of the Hamiltonian was set at 10 −5 eV.…”

Section: Computational Detailsmentioning

confidence: 99%

High switching ratio and inorganic gas sensing performance in BeN₄ based nanodevice: a first-principles study

Xie¹,

Chen²,

Dong³

et al. 2022

J. Phys.: Condens. Matter

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Recently, Dirac material BeN4 has been synthesized by using laser-heated diamond anvil-groove technology (Bykov et al 2021 Phys. Rev. Lett. 126 175501). BeN4 layer, i.e. beryllonitrene, represents a qualitatively class of two-dimensional (2D) materials that can be built of a metal atom and polymeric nitrogen chains, and hosts anisotropic Dirac fermions. Enlighten by this discovered material, we study the electronic structure, anisotropic transport properties and gas sensitivity of 2D BeN4 using the density functional theory combined with non-equilibrium Green’s function method. The results manifest that the 2D BeN4 shows a typical semi-metallic property. The electronic transport properties of the intrinsic BeN4 devices show a strong anisotropic behavior since electrons transmitting along the armchair direction is much easier than that along the zigzag direction. It directly results in an obvious switching characteristic with the switching ratio up to 105. Then the adsorption characteristics indicate that H2S, CO, CO2 and H2 molecules are physisorption, while the NH3, NO, NO2, SO2 molecules are chemisorption. Among these chemisorption cases, the 2D gas sensor devices show an extremely high response for SO2 recognition, and the high anisotropy of the original 2D BeN4 device still maintains after adsorbing gas molecules. Finally, high switching ratio and inorganic gas sensing performance of BeN4 monolayer could be clearly understood with local density of states, bias-dependent spectra, scattered state distribution. In general, the results indicate that the designed BeN4 devices have potential practical application in high-ratio switching devices and high gas-sensing molecular devices.

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Section: Computational Detailsmentioning

confidence: 99%

High switching ratio and inorganic gas sensing performance in BeN₄ based nanodevice: a first-principles study

Xie¹,

Chen²,

Dong³

et al. 2022

J. Phys.: Condens. Matter

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“…In order to balance the efficiency and accuracy of the calculations, the cutoff energy was set to be 150 Ry, and the force tolerance was set to be 0.02 eV Å −1 . 43–46 Using the Landauer formula, the current under the bias voltage V b was defined as:…”

Section: Computational Detailsmentioning

confidence: 99%

High gas sensing performance of inorganic and organic molecule sensing devices based on the BC₃N₂ monolayer

Liu

Chen

Dong

et al. 2022

Phys. Chem. Chem. Phys.

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“…TMDCs-based vdW is an emerging study tendency for its applications in electronic appliances. [3,4] Recently, Siao et al [5] presented use of WSe 2 /WS 2 vdW heterostructures band offset engineering for nonvolatile memory application. The device maintains a high extinction ratio of 10 6 at 34 V. Previous studies have suggested that MXene creates deep applications in photoelectricity, electron carrier, nanoscale superconductivity, and light sensing.…”

Section: Introductionmentioning

confidence: 99%

High‐Sensitivity Polarized Light Detector of 2D WS₂/Mo₂CF₂ Van Der Waals Heterostructure

Hao

Wang

et al. 2023

Physica Status Solidi (a)

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The photogalvanic effect (PGE) generated under linearly polarized light irradiation has remarkable applications in 2D nanodevices. The PGE of 2D WS2/Mo2CF2 van der Waals (vdW) heterostructure can generate photocurrent and high sensitivity to polarized light. However, the PGE has less photogenerated current. On this basis, the photocurrent transport mechanism of PGE under low bias voltage is investigated. The results show that the photocurrent of the photon energy has , and dependence on the polarization angle θ under the considered external bias voltage. Under a bias voltage of 1.0 V, the maximum photocurrent of 3.7 eV photon energy in the zigzag direction can reach 4.61. Under a bias voltage of 1 V, the maximum photocurrent of 1.8 eV photon energy in the armchair direction can reach 6.71. The maximum photocurrents are in the order of 10−1 for both zigzag and armchair directions with 0 V bias. Furthermore, 2D WS2/Mo2CF2 vdW heterostructure has a stable and high extinction ratio. These results show that 2D WS2/Mo2CF2 vdW heterostructure is a potential candidate material for future optoelectronics in the visible light region.

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Multi-functional switch effect in interlocking molecular rotators-on-graphene systems using electric fields

Abstract: One approach to design electronic devices is to use molecules whose configuration can be actively modified to control their electrical conductivity. A recent theoretical study provides a candidate in the...

Cited by 20 publications

References 71 publications

High switching ratio and inorganic gas sensing performance in BeN₄ based nanodevice: a first-principles study

High switching ratio and inorganic gas sensing performance in BeN₄ based nanodevice: a first-principles study

High gas sensing performance of inorganic and organic molecule sensing devices based on the BC₃N₂ monolayer

High‐Sensitivity Polarized Light Detector of 2D WS₂/Mo₂CF₂ Van Der Waals Heterostructure

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Multi-functional switch effect in interlocking molecular rotators-on-graphene systems using electric fields

Abstract: One approach to design electronic devices is to use molecules whose configuration can be actively modified to control their electrical conductivity. A recent theoretical study provides a candidate in the...

Cited by 20 publications

References 71 publications

High switching ratio and inorganic gas sensing performance in BeN4 based nanodevice: a first-principles study

High switching ratio and inorganic gas sensing performance in BeN4 based nanodevice: a first-principles study

High gas sensing performance of inorganic and organic molecule sensing devices based on the BC3N2 monolayer

High‐Sensitivity Polarized Light Detector of 2D WS2/Mo2CF2 Van Der Waals Heterostructure

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High switching ratio and inorganic gas sensing performance in BeN₄ based nanodevice: a first-principles study

High switching ratio and inorganic gas sensing performance in BeN₄ based nanodevice: a first-principles study

High gas sensing performance of inorganic and organic molecule sensing devices based on the BC₃N₂ monolayer

High‐Sensitivity Polarized Light Detector of 2D WS₂/Mo₂CF₂ Van Der Waals Heterostructure