scholarly journals Effect of Substituted Mn on Electronic Characteristics of Indium Oxide and Zinc Oxide via Density Functional Theory Studying

2017 ◽  
Vol 10 (13) ◽  
pp. 1-6 ◽  
Author(s):  
Fatemeh Amiri ◽  
Fatemeh Foroutan ◽  
Mir Masumeh Amiri ◽  
Hossein Asghar Rahnamaye Aliabad ◽  
◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Indium Oxide ◽  
Density Functional ◽  
Functional Theory

Density functional theory-based investigation of hydrogen adsorption on zinc oxide (101¯0) surface: Revisited

2021 ◽  
Vol 703 ◽  
pp. 121726
Author(s):  
Manuel M. Balmeo ◽  
John Symon C. Dizon ◽  
Melvin John F. Empizo ◽  
Erick John Carlo D. Solibet ◽  
Verdad C. Agulto ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Functional Theory

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.

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