Journal of Synthetic Crystals, Volume. 54, Issue 6, 1050(2025)

First-Principle Study on the Gas Sensing Properties of C2H6 and C6H6 with Pt Modified AlN Monolayer

Qiuyan MO, Jiayin WU*, and Tao JING
Author Affiliations
  • Big Data Engineering College, Kaili University, Kaili556011, China
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    This paper systematically studied the adsorption characteristics of C2H6 and C6H6 on aluminum nitride (AlN) and Pt modified AlN monolayers using first-principles calculations. The research results indicate that, for C2H6, intrinsic AlN monolayer exhibits lower adsorption energy and charge transfer amount, resulting in poor sensitivity of AlN monolayer to C2H6. Further research has shown that even after Pt modification, the adsorption performance of AlN monolayers for C2H6 has not significantly improved. Therefore, AlN is not suitable as a gas sensing material for detecting C2H6. In contrast, the adsorption energy of C6H6 on Pt modified AlN monolayer is -0.564 eV, indicating that Pt modification enhances the adsorption capacity of AlN monolayers for C6H6. In addition, due to changes in bandgap and work function, Pt modified AlN monolayers exhibit higher sensitivity to C6H6. More importantly, the moderate adsorption energy and short recovery time at room temperature (3.45×10-4 s) indicate that Pt modified AlN monolayers have high sensitivity and good repeatability in detecting C6H6 molecules. The research results provide a microscopic explanation for the adsorption behavior of C2H6 and C6H6 on Pt modified AlN monolayers, promoting the further application of AlN based materials in the field of gas sensing.

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    Qiuyan MO, Jiayin WU, Tao JING. First-Principle Study on the Gas Sensing Properties of C2H6 and C6H6 with Pt Modified AlN Monolayer[J]. Journal of Synthetic Crystals, 2025, 54(6): 1050

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    Paper Information

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    Received: Dec. 12, 2024

    Accepted: --

    Published Online: Jul. 8, 2025

    The Author Email: Jiayin WU (jiayinwu@foxmail.com)

    DOI:10.16553/j.cnki.issn1000-985x.2024.0314

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