scholarly journals PH3 and AsH3 Adsorption Through Pristine and Stone-Wales Defected Zinc Oxide Nanosheets: A Density Functional Theory Study

2021 ◽  
Author(s):  
Mohammad Reza Poor Heravi
Keyword(s):  
Electrical Conductivity ◽  
Density Functional Theory ◽  
Zinc Oxide ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Homo Lumo ◽  
Zinc Oxide Nanosheets

Abstract The adsorption of the XH3 (X = As or P) molecules were explored onto a pure and Stone-wales defected ZnONS (SW ZnONS) through density functional theory computations. As XH3 approaches the pure ZnONS their adsorption releases -3.7 to -7.6 kcal/mol, indicating a physisorption. Also, the electronic properties of the nanosheet do not change significantly. But when AsH3 approaches SW ZnONS, its adsorption releases -23.3 kcal/mol, and electronic analysis showed that the SW ZnONS HOMO/LUMO gap reduces about ~ -27.1% and the electrical conductivity increases significantly. Therefore, the SW ZnONS can generate electrical signals when the AsH3 molecule approaches, being a hopeful sensor. τ value which calculated for the desorption of AsH3 from the surface of the SW ZnONS is 9.5 s. This indicates that the SW ZnONS has the advantage of having a short τ as a sensor for AsH3 detection.

scholarly journals BCl3 Adsorption on Pristine, S-Doped, and Cr-Doped Graphynes: A DFT Study

2021 ◽  
Author(s):  
Maryam Derakhshandeh
Keyword(s):  
Electrical Conductivity ◽  
Density Functional Theory ◽  
Work Function ◽  
Density Functional ◽  
Adsorption Process ◽  
Function Type ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Homo Lumo ◽  
Electronic Signal

Abstract The adsorption of boron trichloride (BCl3) was explored onto pristine, S-doped, and Cr-doped graphyne through density functional theory computations. The interaction of BCl3 with pristine graphyne was weak and, thus, this sheet cannot be used as a sensor. Although S-doping strengthens the interaction, the S-doped sheet cannot still be used as a sensor. However, the reactivity and sensitivity of the sheet are significantly increased toward BCl3 by replacing the C atom of graphyne with the transition metal Cr. The HOMO-LUMO gap of Cr-doped graphyne reduces from 2.18 to 1.38 eV following the adsorption of BCl3, which significantly increases the electrical conductivity. Thus, the great change in the conductivity can be converted into an electronic signal, indicating that Cr-doped graphyne may be a promising sensor for BCl3. Also, its work function is considerably decreased by the adsorption process, indicating that it can also work as a work function-type sensor for BCl3 detection.

scholarly journals Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

2019 ◽  
Vol 13 (4) ◽  
pp. 357-364
Author(s):  
R. Majidi ◽  
H. Eftekhari ◽  
H. Bayat ◽  
Kh. Rahmani ◽  
A. M. Khairogli
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Band Gaps ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nanoelectronic Devices ◽  
Hexagonal Shape ◽  
Structural And Electronic Properties ◽  
Cohesive Energies

Abstract The effect of BN nanodots with hexagonal shape on the electronic properties of α- and β-graphyne sheets is investigated. The structural and electronic properties of α- and β-graphyne sheets doped with BN nanodots are studied by using density functional theory. The cohesive energies of the systems indicate all considered structures are thermally stable. It is found that hexagonal BN nanodots can effectively open the band gap in α- and β-graphyne sheets. It means BN nanodots change α- and β-graphyne sheets from semimetal to semiconductor. The BN nanodots with different sizes are considered. It is found that band gaps of the studied α- and β-graphyne sheets doped with BN nanodots increase with the increase in the size of BN nanodots. Hence, α- and β-graphyne sheets doped with BN nanodots are promising materials for use in nanoelectronic devices based on semiconductors.

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