scholarly journals CuO-Decorated ZnO Nanotube-based Sensor for Detecting CO Gas: A First-Principles Study

2021 ◽  
Author(s):  
Somayeh Tohidi ◽  
Tavakkol Tohidi ◽  
Parvin Hamdi Mohammadabad
Keyword(s):  
Electrical Conductivity ◽  
Zinc Oxide ◽  
Copper Oxide ◽  
Adsorption Energy ◽  
First Principles ◽  
Mulliken Charge ◽  
Zno Nanotube ◽  
Zno Nanotubes ◽  
Adsorption Of Co ◽  
Co Gas

Abstract Understanding the effect of decorating of copper oxide (CuO) on Carbon monoxide (CO) adsorption at zinc oxide nanotube is crucial for designing a high performance CO gas sensor. In this work, CO sensing properties of copper oxide-decorated zinc oxide (CuO-ZnO) nanotube is studied theoretically by employing first-principles density functional theory for the first time. The stability, adsorption mechanism, density of states, and change in electrical conductivity are studied. The results of calculating the adsorption energy show strong chemical adsorption of CO on CuO-ZnO nanotubes. The adsorption energy of CO on CuO-ZnO nanotube is calculated as 7.5 times higher than that on ZnO nanotube. The results of the Mulliken charge analysis reveal that electron transfer occurs from CO molecules to CuO-ZnO nanotubes. Additionally, the electrical conductivity of CuO-ZnO nanotubes significantly changes after adsorption of CO at room temperature. According to these studies, CuO-ZnO nanotube sensors can be used for the detection of CO gas. The results are in excellent agreement with the reported experimental results.

Structural, electronic and magnetic properties of (N, C)-codoped ZnO nanotube: First principles study

2015 ◽  
Vol 26 (11) ◽  
pp. 1550130 ◽  
Author(s):  
Amirhosein Esmailian ◽  
Masoud Shahrokhi ◽  
Faramarz Kanjouri
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Nearest Neighbor ◽  
First Principle ◽  
Functional Theory ◽  
Impurity Atoms ◽  
Zno Nanotube ◽  
The Density Functional Theory ◽  
Zno Nanotubes

We have studied the electronic structure and magnetic properties of Nitrogen and Carbon codoped ZnO (5,0) single-walled zigzag nanotube using first-principle calculations based on the density functional theory. We performed our calculations for N - and C - codoping ZnO nanotube in two different configurations. For the first configuration in which the two impurity atoms ( N or C ) are on first nearest-neighbor sites in the plane of codoping, our calculation predicts that the N - and C -codoped ZnO nanotubes are antiferromagnetic material with no net magnetization. On the other hand, it is found that for the configuration in which the two impurity atoms are next nearest-neighbors, a spin polarization results in a magnetic moment in the N - and C -codoped ZnO nanotubes.

scholarly journals CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study

2021 ◽  
Vol 27 (10) ◽  
Author(s):  
Somayeh Tohidi ◽  
Tavakkol Tohidi ◽  
Parvin Hamdi Mohammadabad
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Zno Nanotube ◽  
Co Gas

First-Principles Study on Optical Properties of Cd-Doped Single-Walled (8, 0) ZnO Nanotube

2014 ◽  
Vol 668-669 ◽  
pp. 27-30
Author(s):  
Yi Wu ◽  
Jian Cheng Huang ◽  
You Chao Cui ◽  
Shu Kai Zheng
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Visible Light ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Visible Light Absorption ◽  
Zno Nanotube ◽  
Zno Nanotubes ◽  
Calculation Results

The band structures, density of states, and absorption spectra of pure and Cd doped single-walled (8, 0) ZnO nanotubes are calculated using first-principles based on density functional theory. The calculation results show that the import of Cd leads a remarkable decrease to the forbidden bandwidth of ZnO. Consequently, more electrons in the valence band can be motivated to the conduction band by the visible light, which results in a further enhancement of visible light absorption and a wider absorption range.

Sign in / Sign up

Export Citation Format

Share Document