Room-Temperature Benzene Sensing with Au-Doped ZnO Nanorods/Exfoliated WSe2 Nanosheets and Density Functional Theory Simulations

2021 ◽  
Author(s):  
Dongzhi Zhang ◽  
Wenjing Pan ◽  
Lanjuan Zhou ◽  
Sujing Yu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Zno Nanorods ◽  
Functional Theory ◽  
Doped Zno

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

Electronic Structure and Magnetic Properties of Ti-doped ZnO

2009 ◽  
Vol 1183 ◽  
Author(s):  
Soumia Lardjane ◽  
Ghouti Merad ◽  
Houda Imane Faraoun
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Magnetic Semiconductor ◽  
Magnetic Element ◽  
Functional Theory ◽  
Magnetic Structures ◽  
Spintronic Devices ◽  
The Density Functional Theory ◽  
Doped Zno ◽  
Ferromagnetic Ordering

AbstractRecent experiments suggest that Ti doped ZnO can be a promising room temperature dilute magnetic semiconductor (DMS) and a potentially useful material for spintronic devices. Furthermore, the fact that Ti doped ZnO shows ferromagnetic behaviour despite it contains no magnetic element makes this system good candidate for theoretical investigation regarding the controversies about the origin of ferromagnetic ordering in TM-doped ZnO. In this work, the density functional theory (DFT) is used to calculate the electronic and magnetic structures of Ti-doped ZnO. The obtained results are used to discuss the origin of the ferromagnetism, and the contribution of different atoms in the magnetic moment.

Twisted Push - Pull Ethylenes

2008 ◽  
Vol 61 (10) ◽  
pp. 805 ◽  
Author(s):  
Rakesh Naduvile Veedu ◽  
Paul V. Bernhardt ◽  
Rainer Koch ◽  
Curt Wentrup
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Dihedral Angles ◽  
Functional Theory ◽  
Activation Barriers ◽  
Rapid Rotation ◽  
X Ray ◽  
X Ray Crystallography ◽  
Calculated Activation

As determined by X-ray crystallography, Meldrum’s acid derivatives 5, 6, and 8 feature dihedral angles around the central C5=C7 double bond of 14–35°, whereas for the anion 9 this angle is 90°. Density functional theory and MP2 calculations are in agreement with the experimental X-ray data for compounds 5–8, but for anion 9 an angle of only ~65° is predicted. It is concluded that a part of the torsion is due to packing forces in the crystal. It is further concluded that these molecules undergo rapid rotation about the central CC bonds at room temperature (calculated activation barriers 5–14 kcal mol–1).

The Local Structure and I-V Characteristics of Chromium Doped Semiconducting Boron Carbide

2011 ◽  
Vol 1307 ◽  
Author(s):  
Jing Liu ◽  
P. A. Dowben ◽  
Guangfu Luo ◽  
Wai-Ning Mei ◽  
Anil Kumar Rajapitamahuni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boron Carbide ◽  
Local Structure ◽  
Density Functional ◽  
Room Temperature ◽  
Magnetic Ordering ◽  
Computational Results ◽  
Functional Theory ◽  
Spin Configuration ◽  
Current Voltage

ABSTRACTThe local spin configuration and band structure of chromium doped boron carbide calculated by density functional theory suggests local magnetic ordering. While the long range dopant position appears random in the boron carbide semiconductor, the local position and initial empirical/computational results suggest the promise of large magneto-resistive effects. The chromium doped boron carbide thin films, fabricated by boron carbide-chromium co-deposition, were studied by current-voltage (I-V) characteristics measurements. The results provide some reason to believe that magneto-resistive effects are indeed present at room temperature.

scholarly journals Adjusting the band structure and defects of ZnO quantum dots via tin doping

RSC Advances ◽  
2017 ◽  
Vol 7 (19) ◽  
pp. 11345-11354 ◽  
Author(s):  
Weimin Yang ◽  
Bing Zhang ◽  
Qitu Zhang ◽  
Lixi Wang ◽  
Bo Song ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Band Structure ◽  
Density Functional ◽  
Band Structures ◽  
Functional Theory ◽  
Doped Zno ◽  
Zno Quantum Dots

The structures and band structures of Sn doped ZnO were investigated by density functional theory as well as experiment.

An innovative gas sensor system designed from a sensitive nanostructured ZnO for the selective detection of SOx molecules: a density functional theory study

2017 ◽  
Vol 41 (21) ◽  
pp. 12569-12580 ◽  
Author(s):  
Amirali Abbasi ◽  
Jaber Jahanbin Sardroodi
Keyword(s):  
Density Functional Theory ◽  
Gas Sensor ◽  
Zno Nanoparticles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Selective Detection ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Behaviors ◽  
Doped Zno

The adsorption behaviors of SOx molecules on pristine and N-doped ZnO nanoparticles were investigated using density functional theory calculations (DFT).

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