Effect of mono vacancy defect on the charge carrier mobility of carbon nanotubes: A case study on (10, 0) tube from first-principles

Ma, Yujia; Ma, Jinsuo; Lv, Youlong; Liao, Jiani; Ji, Yongqiang; Bai, Hongcun

doi:10.1016/j.spmi.2016.03.031

Cited by 20 publications

(13 citation statements)

References 20 publications

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“…The ratio of peaks G and D reflects the defect degree of the CNT materials . A high I G /I D ratio suggests few defects in CNTs, which ensures the good electrical performance of the FET devices, such as high carrier mobility . From the inset of Figure b, it should be noted that a narrow radial breathing mode (RBM) peak appears at 165 cm –1 , which further verifies the high purity of the CNT film that is consistent with the previous results observed in the UV–vis–NIR absorption spectrum .…”

Section: Results and Discussionsupporting

confidence: 87%

“…39 A high I G /I D ratio suggests few defects in CNTs, which ensures the good electrical performance of the FET devices, such as high carrier mobility. 40 From the inset of Figure 2b, it should be noted that a narrow radial breathing mode (RBM) peak appears at 165 cm −1 , which further verifies the high purity of the CNT film that is consistent with the previous results observed in the UV−vis−NIR absorption spectrum. 41 The narrow RBM peak at 165 cm −1 indicates a diameter distribution of CNTs of around 1.5 nm according to the formula ω = 248/d (nm), where ω and d are the RBM Raman shift and diameter of CNTs, respectively.…”

Section: Resultsmentioning

confidence: 99%

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Carbon Nanotube-Based Field-Effect Transistor-Type Sensor with a Sensing Gate for Ppb-Level Formaldehyde Detection

Liu

Cao

et al. 2021

ACS Appl. Mater. Interfaces

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The detection of harmful trace gases, such as formaldehyde (HCHO), is a technical challenge in the current gas sensor field. The weak electrical signal caused by trace amounts of gases is difficult to be detected and susceptible to other gases. Based on the amplification effect of a field-effect transistor (FET), a carbon-based FET-type gas sensor with a gas-sensing gate is proposed for HCHO detection at the ppb level. Semiconducting carbon nanotubes (s-CNTs) and a catalytic metal are chosen as channel and gate materials, respectively, for the FET-type gas sensor, which makes full use of the respective advantages of the channel transport layer and the sensitive gate layer. The asprepared carbon-based FET-type gas sensor exhibits a low detection limit toward HCHO up to 20 ppb under room temperature (RT), which can be improved to 10 ppb by a further heating strategy. It also exhibits a remarkable elevated recovery rate from 80 to 97% with almost no baseline drift (2%) compared to the RT condition, revealing excellent reproducibility, stability, and recovery. The role of sensitive function in the FET-type gas sensor is performed by means of an independent gas-sensing gate, that is, the independence of the sensitive gate and the electron transmission channel is the main reason for its high sensitivity detection. We hope our work can provide an instructive approach for designing high-performance formaldehyde sensor chips with on-chip integration potential.

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Section: Results and Discussionsupporting

confidence: 87%

Section: Resultsmentioning

confidence: 99%

Carbon Nanotube-Based Field-Effect Transistor-Type Sensor with a Sensing Gate for Ppb-Level Formaldehyde Detection

Liu

Cao

et al. 2021

ACS Appl. Mater. Interfaces

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“…38 The higher I G / I D ratio indicates that the CNTs used in this work have fewer defects, 39,40 which ensures the good electrical properties of the FET, such as high carrier mobility. 41,42 In addition, it can be seen from Fig. 2b that a radial respiration mode (RBM) peak appears at 170 cm −1 .…”

Section: Resultsmentioning

confidence: 93%

Design of an array structure for carbon-based field-effect-transistor type gas sensors to accurately identify trace gas species

Zou¹,

Liu²,

Zhang³

2023

J. Mater. Chem. A

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“…In general, these NQSBR models use as input physicochemical properties of nanomaterials (nanodescriptors) to predict their biological activity, nanotoxicity, and/or binding affinity for specific targets. − Despite the relative progress in the discovery of new nanodescriptors for modeling the toxicity caused by carbon nanotubes (i.e., mitochondrial nanotoxicity), the influence of topological vacancies has not been explored until now. Indeed, in most cases, a broad spectrum of topological vacancies are spontaneously generated in the side-walled SWCNT surface derived from chemical oxidation processes (e.g., by OH and COOH), like vacancies, Stone–Wales vacancies, and octagon–pentagon pair vacancies. − Such vacancies significantly affect the geometric and electronic properties of SWCNTs and, at the same time, may increase their chemical reactivity and nanotoxicological potential . In fact, topological SWCNT vacancies are often seen and may change redox biochemical mechanisms at the subcellular level (mitochondria). , Previous theoretical studies have shown that the most stable vacancies correspond to monovacancy, divacancy, tetravacancy, and hexavacancy in terms of chemical reactivity .…”

Section: Introductionmentioning

confidence: 99%

Computational MitoTarget Scanning Based on Topological Vacancies of Single-Walled Carbon Nanotubes with the Human Mitochondrial Voltage-Dependent Anion Channel (hVDAC1)

González-Durruthy

Monserrat

Oliveira

et al. 2019

Chem. Res. Toxicol.

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We present an in silico approach for modeling the noncovalent interactions between the human mitochondrial voltage-dependent anion channel (hVDAC1) and a family of single-walled carbon nanotubes (SWCNTs) with a defined pattern of topological vacancies (v = 1–16), obtained by removing atoms from the SWCNT surface. The general results showed more stable docking interaction complexes (SWCNT–hVDAC1), with more negative Gibbs free energy of binding affinity values, and a strong dependence on the vacancy number (R 2 = 0.93) and vacancy formation energy (R 2 = 0.96). In addition, for most of the SWCNT vacancies that were analyzed, the interatomic distances for the interactions of the SWCNT–hVDAC1 complex with the functional catalytic residues (i.e., Pro7, Gln199, Gln182, Phe181, Val20, Asp19, Lys15, Gly14, Asp12, Ala11, and Arg18) that form the hVDAC1 active site (i.e., the voltage-sensing N-terminal α-helix segment) were very similar to or shorter than the interatomic distances of these residues for ATP–hVDAC1 interactions. In particular, the hVDAC1 residues that can be phosphorylated like Tyr10, Tyr198, and Se16 were significantly perturbed by the interactions with SWCNT with at least nine vacancies. In addition, the SWCNT vacancy family members can affect the flexibility properties of the hVDAC1 N-terminal α-helix segment inducing different patterns of local perturbations in inter-residue communication. Finally, vacancy quantitative structure–binding relationships (V-QSBRs) were unveiled for setting up a robust model that can predict the strength of docking interactions between SWCNTs with a specific topological vacancy and hVDAC1. The developed V-QSBR model classified properly all of the SWCNTs with a different number of SWCNT vacancies with exceptional sensitivity and specificity (both equal to 100%), indicating a strong potential to unequivocally predict the influence of SWCNT vacancies on the mitochondrial channel interactions.

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Effect of mono vacancy defect on the charge carrier mobility of carbon nanotubes: A case study on (10, 0) tube from first-principles

Cited by 20 publications

References 20 publications

Carbon Nanotube-Based Field-Effect Transistor-Type Sensor with a Sensing Gate for Ppb-Level Formaldehyde Detection

Carbon Nanotube-Based Field-Effect Transistor-Type Sensor with a Sensing Gate for Ppb-Level Formaldehyde Detection

Design of an array structure for carbon-based field-effect-transistor type gas sensors to accurately identify trace gas species

Computational MitoTarget Scanning Based on Topological Vacancies of Single-Walled Carbon Nanotubes with the Human Mitochondrial Voltage-Dependent Anion Channel (hVDAC1)

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