基于密度泛函理论研究一种新型气体传感材料: Pd掺杂的PC6
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宁夏大学物理与电子电气工程学院

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O562

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国家自然科学基金(11664033)


Density functional theory study on a new gas sensing material: Pd-doped PC6
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School of Physics and Electronic-Electrical Engineering, Ningxia University

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    摘要:

    本文采用基于密度泛函理论的第一性原理计算方法, 研究了Pd掺杂PC6(PdPC6)对O2、CO、NO、N2O、NO2、SO2、H2S和NH3的吸附特性, 分析了气体分子的吸附对PdPC6电子和光学性质的影响规律. 结果表明, Pd掺杂后的PC6增强了对气体分子的吸附能, 表现出对八种气体分子吸附的敏感性. 气体分子的吸附致使体系的电荷分布发生重构, 从而导致体系电子性质发生变化. 其中, O2、NO、NO2和SO2吸附后, PdPC6由金属性转变为半导体性, 而CO、N2O、H2S和NH3吸附后, PdPC6仍旧保持金属特性. O2、CO、NO和SO2的吸附会诱发体系产生磁性, 并表现出不同的自旋分布特征. 气体分子的吸附还可以调节PdPC6的功函数, 其值依赖于电荷转移的方向和大小. 气体吸附还会影响PdPC6光吸收谱的变化, 如O2、NO、NO2的吸附使得体系在低频区不同的频率处产生新的吸收峰. 因此, 我们可通过测定特定频率处的吸收谱以甄别气体分子的种类. 本文的研究结果为设计和制备具有高灵敏度和高选择性的气体传感器提供了理论指导.

    Abstract:

    The absorption properties of Pd-doped PC6 (PdPC6) for the individual O2, CO, NO, N2O, NO2, SO2, H2S and NH3 molecules are studied by using the first-principles calculation method based on density functional theory, and the influence of gas molecule adsorption on the electronic and optical properties of PdPC6 is analyzed. The results show that Pd doping in PC6 enhances the adsorption energy of gas molecules and shows the adsorption sensitivity to the eight gas molecules. The adsorption of gas molecules causes the reconfiguration of the charge distribution of the system and hence the change of its electronic properties. PdPC6 transforms from metal to semiconductor after O2, NO, NO2 and SO2 adsorptions, while it retains metal property after the adsorptions of CO, N2O, H2S and NH3. The adsorptions of O2, CO, NO and SO2 can induce PdPC6 to produce magnetism and exhibit different spin distribution characteristics. The adsorption of gas molecules can also adjust PdPC6’s work function, and its value depends on the quantity and orientation of charge transfer. Gas adsorption can result in variation of optical absorption spectra of PdPC6. O2, NO, NO2 adsorptions make the system produce new absorption peaks at different frequencies in the low frequency region, therefore, the species of gas molecules can be identified by measuring the absorption spectrum at a specific frequency. The results provide a basis for the design and preparation of gas sensors with high sensitivity and high selectivity.

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引用本文格式: 王欣,马玲. 基于密度泛函理论研究一种新型气体传感材料: Pd掺杂的PC6[J]. 四川大学学报: 自然科学版, 2022, 59: 014001.

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  • 收稿日期:2021-06-28
  • 最后修改日期:2021-07-25
  • 录用日期:2021-08-25
  • 在线发布日期: 2022-01-17
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