This paper demonstrates a sulfur dioxide (SO₂) gas sensor based on a transition-metal-doped molybdenum disulfide (MoS₂) nanocomposite synthesized via a facile single-step hydrothermal route. The Ni-doped, Fe-doped, Co-doped, and pristine MoS₂ film sensors were fabricated on a FR4 epoxy substrate with interdigital electrodes. The morphologies, microstructures, and compositions of as-prepared samples were fully examined using X-ray diffraction, energy dispersive spectroscopy, scanning electron microscopy, transmission electron microscope, and X-ray photoelectron spectroscopy. The gas-sensing properties of the four samples were systematically investigated at room temperature, and the Ni-doped MoS₂ film sensor was screened out as the optimal SO₂ sensor among the four sensors, exhibiting a relatively high response value, quick response/recovery time, and excellent stability toward SO₂ gas. Furthermore, in order to explain the experimental results, we used Materials Studio software to construct molecular models of adsorption systems and calculate the geometry, energy, and charge parameters via density functional theory (DFT) based on first principles. The sensing mechanism is also discussed in depth. Through a comprehensive research approach of combining experimentation with DFT simulation, this work suggests that an Ni-doped MoS₂ film sensor is able to detect SO₂ gas at room temperature.

中文翻译：

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基于金属掺杂的MoS ₂纳米花的室温SO ₂气敏特性：实验和密度泛函理论研究

本文演示了一种基于二氧化硫（SO ₂）气体传感器，该传感器基于通过简便的一步式水热法合成的过渡金属掺杂的二硫化钼（MoS ₂）纳米复合材料。Ni掺杂，Fe掺杂，Co掺杂和原始MoS ₂薄膜传感器是在具有叉指电极的FR4环氧基板上制造的。使用X射线衍射，能量色散光谱，扫描电子显微镜，透射电子显微镜和X射线光电子光谱对制备样品的形态，微观结构和组成进行了全面检查。在室温下系统地研究了四个样品的气敏特性，并研究了掺Ni的MoS ₂薄膜传感器被选为四个传感器中的最佳SO ₂传感器，具有相对较高的响应值，快速的响应/恢复时间以及对SO ₂气体的出色稳定性。此外，为了解释实验结果，我们使用Materials Studio软件构建了吸附系统的分子模型，并基于第一原理通过密度泛函理论（DFT）计算了几何结构，能量和电荷参数。传感机制也进行了深入讨论。通过将实验与DFT模拟相结合的综合研究方法，这项工作表明，掺Ni的MoS ₂薄膜传感器能够在室温下检测SO ₂气体。