scholarly journals First-principles theoretical investigation of graphene layers for sensor applications

2017 ◽  
Vol 7 ◽  
pp. 184798041773764 ◽  
Author(s):  
Yoshitaka Fujimoto
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Gas Adsorption ◽  
High Sensitivity ◽  
Functional Study ◽  
Graphene Layers ◽  
Sensor Applications ◽  
Adsorption Effects ◽  
Gas Molecules

Graphene is expected to be a potential device material for sensor applications due to its high charge mobility and high sensitivity to adsorbates. This article reviews the first-principles density-functional study that clarifies gas adsorption effects on graphene layers doped with boron and nitrogen atoms. We show adsorption effects of not only common gas molecules but also environmentally polluting or toxic gas molecules on stabilities and structural properties of graphene layers and carbon nanotubes. We also show physical properties induced by the adsorption of the gas molecules and discuss the possibility to detect these gas molecules.

A first-principles study of gas adsorption on germanene

2014 ◽  
Vol 16 (41) ◽  
pp. 22495-22498 ◽  
Author(s):  
Wenqi Xia ◽  
Wei Hu ◽  
Zhenyu Li ◽  
Jinlong Yang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Gas Adsorption ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules

The adsorption of common gas molecules (N2, CO, CO2, H2O, NH3, NO, NO2, and O2) on germanene is studied with density functional theory.

Chirality Dependence of Gas Adsorption Property of Single Wall Carbon Nanotubes

2017 ◽  
Vol 889 ◽  
pp. 248-252
Author(s):  
G.R. Ahmed Jamal ◽  
M. Rezanur Islam ◽  
M. Adnan Rahman ◽  
J. Ferdous Meem ◽  
R. Akter Sathie
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Gas Adsorption ◽  
Adsorption Property ◽  
Single Wall Carbon Nanotubes ◽  
Significant Finding ◽  
Sensing Element ◽  
Single Wall Carbon ◽  
Gas Molecules ◽  
First Time

In this work, effect of chirality on gas adsorption property of semiconducting single-wall carbon nanotubes (SWCNTs) is reported for the first time. First principles simulation of the interaction of three different chirality SWCNTs with different gas molecules is performed maintaining equilibrium tube–molecule distance. Results are obtained employing density functional theory, using the Atomistic toolkit simulation package (ATK-DFT). Nanotube density of states is observed to vary significantly due to interaction with different types of gases as well as for same gas if chirality of SWCNTs varies. The most significant finding is, the change in DOS near Fermi level is highest in mod 2 type semiconducting SWCNT for different gas molecules irrespective of donor or acceptor. Thus, proper selection of chirality of SWCNT is important to make nanotube based gas sensor and mod 2 types semiconducting SWCNTs should get preference over mod 1 type as a sensing element so as to get better sensitivity.

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Effect of Operating Temperature on Characteristics of Single-Walled Carbon Nanotubes Gas Sensor

2005 ◽  
Vol 486-487 ◽  
pp. 485-488 ◽  
Author(s):  
Hong Quang Nguyen ◽  
Mai Van Trinh ◽  
Jeung Soo Huh
Keyword(s):  
Carbon Nanotubes ◽  
Gas Sensor ◽  
Gas Adsorption ◽  
Operating Temperature ◽  
High Sensitivity ◽  
Single Walled Carbon Nanotubes ◽  
Fast Response ◽  
Carrier Gas ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

The effect of operating temperature on characteristics of single-walled carbon nanotubes (SWNT) based gas sensor was investigated. SWNT-based sensor was fabricated from SWNT powder (Iljin Nanotech, Korea) by screen-printing method. SWNT powder (30 mg, AP grade) was dispersed into 0.78 gram a-terpineol (Aldrich) by ultrasonic vibration for 1 hour then stirred manually for 1 hour to increase adhesion. From this condensed solution, a thick film of SWNT was printed onto alumina substrates. The film then was sintered at 300oC for 2 hours to remove residual impurities. Upon exposure to some gases such as nitrogen, ammonia or nitric oxide, resistance of the sensor dramatically changes due to gas adsorption. In our experiments, SWNT-based sensor was employed to detect NH3 gas in N2 ambience. After saturated of N2, the sensor exposes to NH3 with various concentrations (from 5 ppm to 100 ppm, diluted by N2 as carrier gas). This sensor exhibits a fast response, high sensitivity but slow recovery at room temperature. By heating at high temperature and increasing the flow-rate of carrier gas, NH3 gas desorbs easily and recovery of the sensor improved. The heating also influenced the characteristics of sensors such as response and reproducibility. Other special changes in electric property of SWNT-based sensor caused by heating are also discussed.

Quantum transport, electronic properties and molecular adsorptions in graphene

2021 ◽  
Vol 35 (08) ◽  
pp. 2130001
Author(s):  
Yoshitaka Fujimoto
Keyword(s):  
Electronic Properties ◽  
Quantum Transport ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Electronic Conductivity ◽  
Volume Ratio ◽  
Functional Study ◽  
Sensor Applications ◽  
Sensing Applications ◽  
High Electronic Conductivity

Molecular sensor applications are used in different fields including environmental monitoring and medical diagnosis. Graphene, a single atomic layer consisting of the hexagonally arranged carbon material, is one of the most promising materials for ideal channels in field-effect transistors to be used as electronic sensing applications owing to its lightweight, mechanical robustness, high electronic conductivity and large surface-to-volume ratio. This paper provides a review of molecular adsorptions, electronic properties and quantum transport of graphene based on the first-principles density-functional study. The adsorption properties of environmentally polluting or toxic molecules and electronic transport of graphene are revealed. The possibility of detecting these molecules selectively is also discussed for designing the graphene-based sensor applications.

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