Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study

Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study

The adsorption of gaseous molecules (CO2, SO2, and NO2) on the BN bilayer has been examined via density functional theory (DFT) simulations to determine the potential for gas sensor detection. CO2 and NO2 molecules are low physically adsorbed on the BN bilayer with low adsorption energies and visibl...

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Bibliographic Details
Main Authors: Tamadhur Alaa Hussein, Nagham M. Shiltagh, Warood Kream Alaarage, Rajaa R. Abbas, Rafal A. Jawad, Abbas H Abo Nasria
Format: Article
Language:English
Published: Elsevier 2023-01-01
Series:Results in Chemistry
Subjects:
BN monolayer
Gas adsorption
DFT
Optical Characteristics
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715623002175

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http://www.sciencedirect.com/science/article/pii/S2211715623002175

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