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Strain-engineered S-HfSe2 monolayer as a promising gas sensor for detecting NH3: A first-principles study
Surfaces and Interfaces ( IF 5.7 ) Pub Date : 2022-09-07 , DOI: 10.1016/j.surfin.2022.102317
Huiru Yang , Junfeng Li , Ziyuan Shao , Chunjian Tan , Chenshan Gao , Hongyuan Cui , Xiaosheng Tang , Yufei Liu , Huaiyu Ye , Guoqi Zhang

The development of high-performance gas sensing materials is one of the development trends of new gas sensor technology. In this work, in order to predict the gas-sensitive characteristics of HfSe2 and its potential as a gas-sensitive material, the interactions of nonmetallic element (O, S, Te) doped HfSe2 monolayer and small molecules (NH3 and O3) have been studied by first-principles based on density functional theory. The results show that the adsorption of NH3 and O3 on pristine HfSe2 monolayer is weak, and the adsorption strength can be significantly improved by doping O. And O-HfSe2 is chemical adsorption to O3 with large adsorption energy and transfer charge, and the band gap of Osingle bondHfSe2 disappears after adsorbing O3, indicating that the adsorption of O3 has a significant effect on the electrical properties of the substrate. These mean that O3 is difficult to recover from the substrate surface, thus preventing O-HfSe2 from developing into a sensitive material for O3 detection. After doping S, the charge transfers and adsorption strength to NH3 are the largest, but it is still small. So, the strain effect on the S-HfSe2/NH3 adsorption system is also studied. The results indicate that the adsorption strength of S-HfSe2 to NH3 can be enhanced by stretching S-HfSe2 along x-axis. After absorbing NH3, the conductivity of x-axis strained S-HfSe2 changes, which suggest its sensitivity. And the predicted recovery times of S-HfSe2 surfaces with εx=4%, 6% and 8% are 0.027 s, 1.153 s and 102.467 s, respectively, which suggests that the S-HfSe2 monolayer has the potential to be developed as a sensitive material for NH3 detection. These adsorption mechanism studies can also serve as a theoretical foundation for the experimental design of gas-sensing materials.



中文翻译:

应变工程 S-HfSe2 单层作为一种有前途的气体传感器用于检测 NH3:一项第一性原理研究

高性能气敏材料的开发是新型气敏技术的发展趋势之一。在这项工作中,为了预测 HfSe 2的气敏特性及其作为气敏材料的潜力,非金属元素(O、S、Te)掺杂的 HfSe 2单层与小分子(NH 3和 O 3 ) 已经通过基于密度泛函理论的第一性原理进行了研究。结果表明,NH 3和O 3在原始HfSe 2单分子层上的吸附较弱,通过掺杂O可以显着提高吸附强度。而O-HfSe 2是对O 3的化学吸附。具有较大的吸附能和转移电荷,吸附O 3单键后O HfSe 2的带隙消失,说明O 3 的吸附对体的电学性能有显着影响。这意味着O 3难以从基板表面回收,从而阻止了O-HfSe 2发展成为O 3检测的敏感材料。掺杂S后,对NH 3的电荷转移和吸附强度最大,但仍较小。因此,应变对 S-HfSe 2 /NH 3的影响吸附系统也进行了研究。结果表明,通过沿x轴拉伸S-HfSe 2可以增强S-HfSe 2对NH 3的吸附强度。吸收NH 3后,x轴应变S-HfSe 2的电导率发生变化,这表明其敏感性。ε x =4%、6%和8%的S-HfSe 2表面的预测恢复时间分别为0.027 s、1.153 s和102.467 s,这表明S-HfSe 2单层具有发展潜力作为 NH 3的敏感材料检测。这些吸附机理研究也可以作为气敏材料实验设计的理论基础。

更新日期:2022-09-07
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