First-principles study on gas sensing properties of two-dimensional SnSi2N4 monolayer

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces Pub Date : 2025-04-10 DOI:10.1016/j.surfin.2025.106453

Shuaiqi Lv , Zhao Wang , Pengtao Wang

引用次数: 0

Abstract

This study explores the gas sensing properties of SnSi₂N₄ using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. The SnSi₂N₄ monolayer exhibits dynamic stability and a direct band gap of 1.98 eV, making it suitable for semiconductor applications. Adsorption studies reveal strong interactions with NO₂ and NH₃, with significant charge transfer. The work function of SnSi₂N₄ varies notably upon gas adsorption, which is crucial for sensor performance. AIMD simulation shows that H₂O moves away from the surface of SnSi₂N₄ below 498 K, indicating its potential for gas sensing applications at higher humidity. This work reveals the potential of SnSi₂N₄ as a high-performance gas sensor for NO₂ and NH₃, providing ideas for the development of new two-dimensional gas sensors.

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二维 SnSi2N4 单层气体传感特性的第一性原理研究

本研究利用密度泛函理论（DFT）和非初始分子动力学（AIMD）模拟探讨了 SnSi2N4 的气体传感特性。SnSi2N4 单层具有动态稳定性和 1.98 eV 的直接带隙，因此适合半导体应用。吸附研究表明，它与 NO2 和 NH3 有很强的相互作用，并有显著的电荷转移。SnSi2N4 的功函数在气体吸附时会发生显著变化，这对传感器的性能至关重要。AIMD 模拟显示，在 498 K 以下，H2O 会从 SnSi2N4 表面移开，这表明它具有在较高湿度条件下应用于气体传感的潜力。这项研究揭示了 SnSi2N4 作为 NO2 和 NH3 的高性能气体传感器的潜力，为开发新型二维气体传感器提供了思路。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Surfaces and Interfaces Chemistry-General Chemistry

CiteScore

8.50

自引率

6.50%

发文量

753

审稿时长

35 days

期刊介绍： The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results. Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)