三硫化钛作为灵敏气体传感器

Seyyed Mohammad Sadegh Seyyedi, M. Pourfath
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引用次数: 0

摘要

本文采用第一性原理计算方法,全面研究了CO、H2S、NH3和NO在单层三硫化钛上的吸附特性。对优化后的原子位置、方向及相关吸附机理进行了详细分析。气体分子和层之间电荷的转移改变了层的电阻。因此,通过评估阻力变化,可以确定气体分子的浓度。结果表明,氮基分子,特别是NO,在研究气体中表现出最高的灵敏度。结果表明,单层三硫化钛是敏感气敏应用的理想材料。
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Titanium Trisulfide as Sensitive Gas Sensor
This work presents a comprehensive study on adsorption properties of CO, H2S, NH3, and NO on monolayer titanium trisulfide, by employing first-principle calculations. The optimized atomic sites, directions and the associated adsorption mechanisms are carefully analyzed. Transfer of charge between the gas molecule and the layer modifies the layer's resistance. Therefore, by evaluating the resistance variation, the concentration of gas molecules can be determined. The results indicate that nitrogen-based molecules especially NO, show the highest sensitivity among the studied gases. The results show that monolayer titanium trisulfide is suitable candidates for sensitive gas sensing applications.
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