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www.T-Science.org       p-ISSN 2308-4944 (print)       e-ISSN 2409-0085 (online)
SOI: 1.1/TAS         DOI: 10.15863/TAS

Journal Archive

ISJ Theoretical & Applied Science 06(74) 2019

Philadelphia, USA

* Scientific Article * Impact Factor 6.630


Tamadhur, A. H., & Hayder, H. H.

Theoretical Study of Structure Properties of pristine and doped (Al-N) Nanolayer as CS Gas Sensor.

Full Article: PDF

Scientific Object Identifier: http://s-o-i.org/1.1/TAS-06-74-76

DOI: https://dx.doi.org/10.15863/TAS.2019.06.74.76

Language: English

Citation: Tamadhur, A. H., & Hayder, H. H. (2019). Theoretical Study of Structure Properties of pristine and doped (Al-N) Nanolayer as CS Gas Sensor. ISJ Theoretical & Applied Science, 06 (74), 623-628. Soi: http://s-o-i.org/1.1/TAS-06-74-76 Doi: https://dx.doi.org/10.15863/TAS.2019.06.74.76

Pages: 623-628

Published: 30.06.2019

Abstract: Using density functional theory (DFT) with Perdew, Burke, and Ernzerhof (PBE) /6-31G basis set, is investigated the sensitivity of pristine aluminium nitride P(Al-N) nan ribbons, and one atom doped, boron- (B-doped aluminium nitride), (p-doped aluminium nitride) and (c-doped aluminium nitride), for common gases Rn, K and Cs ,Gaussian 09 program which applies . The results show that the adsorptions of of Cs on pristine aluminium nitride P(Al-N) (on atom and center ring) are weak physisorption with a Ead (0.976, 0.987) eV, otherwise pristine aluminium nitride P(Al-N) (on atom and center ring) could be a good sensor for Sc. However, the adsorptions of Sc, the (B-doped aluminium nitride), (p-doped aluminium nitride) and (c-doped aluminium nitride) (on atom and center ring) are a strong chemisorption with Ead larger than 1 eV, due to the strong interaction, (B-doped aluminium nitride), (p-doped aluminium nitride) (c-doped aluminium nitride), (on atom and center ring) could catalyst or activate, suggesting the possibility of as a catalyst. The results reveal the electronic properties of which pristine aluminium nitride modified by boron or carbon and phosphorous doping and molecules adsorption, that could be used to design chemical sensors, and pristine aluminium nitride P(Al-N) could be used to build sensors for the detection of particular molecules in this research.

Key words: pristine aluminium nitride, gas adsorption, density functional theory, HOMO and LUMO.


 

 

 

 

 

 

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