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Carbon-phosphide monolayer with high carrier mobility and perceptible I-V response for superior gas sensing

机译:具有高载流子迁移率的碳 - 磷化膦单层,可察觉的I-V对优质气体感测的响应

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摘要

Monolayered carbon phosphide (CP), with semi-metallic electrical conductivity and graphene-like Dirac cone responses, has attracted significant attention from the advanced nanoelectronics community, for use in gas sensing devices. The CP monolayer exhibits semi-metallic behavior in the x-direction and semi-conducting behavior in the y-direction. With the presence of graphene-like Dirac cones, it holds highly anisotropic carrier mobility characteristics. Here, we introduce the first-principle theoretical calculations for understanding the adsorption mechanism of different gas molecules - CO, CO2, NH3, NO and NO2 - on the monolayer for electronic sensing devices. The binding strengths of these gas molecules adsorbed on the CP layer are much stronger than for other reported two-dimensional materials, such as graphene, blue phosphorene, germanene, etc. Additionally, the charge transfer analysis also supported an enhanced binding strength due to the sufficient amount of charge sharing between the CP monolayer and gas molecules. We further present an extensive study about the transport properties of CP monolayer sensor devices with electrodes made out of identical materials. The transmission characteristics, the density of states, and I-V response are supported by analysis of the charge distribution of the CP monolayer upon adsorption of CO, CO2, NH3, NO and NO2. Molecules have been calculated using density functional theory and non-equilibrium Green's function. The presented theoretical investigations reveal that the CP monolayer-based device exhibits improved characteristics and could be the foundation towards constructing highly sensitive nanosensor devices.
机译:单层碳化碳(CP)具有半金属导电性和石墨烯的DIRAC锥反应,引起了高级纳米电子社区的显着关注,用于气体传感装置。 CP单层在Y方向上表现出X方向和半导体行为的半金属行为。随着石墨烯的污垢锥体存在,它具有高度各向异性载流子迁移率特性。在这里,我们介绍了了解不同气体分子 - CO,CO2,NH3,NO和NO2的吸附机理的第一原理理论计算 - 用于电子传感装置的单层。吸附在CP层上的这些气体分子的结合强度比其他报告的二维材料(例如石墨烯,蓝磷烯,锗等)更强。另外,电荷转移分析也支持增强的粘合强度CP单层和气体分子之间的足够量的电荷共用。我们进一步提出了对CP单层传感器装置的传输特性的广泛研究,其中电极由相同材料制成的电极。通过分析CP单层在CO,CO 2,NH 3,NO和NO2的吸附时,通过分析CP单层的电荷分布来支持透射特性,状态密度和I-V响应。使用密度泛函理论和非平衡绿色功能计算分子。所提出的理论研究表明,基于CP单层的装置表现出改进的特性,并且可以是构造高敏感的纳米传感器器件的基础。

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  • 来源
    《New Journal of Chemistry》 |2020年第9期|共9页
  • 作者单位

    Uppsala Univ Dept Phys &

    Astron Mat Theory Div Condensed Matter Theory Grp POB 516 S-75120 Uppsala Sweden;

    Chalmers Univ Technol Dept Microtechnol &

    Nanosci MC2 SE-41296 Gothenburg Sweden;

    Uppsala Univ Dept Phys &

    Astron Mat Theory Div Condensed Matter Theory Grp POB 516 S-75120 Uppsala Sweden;

    Univ Southern Denmark Mads Clausen Inst NanoSYD Odense Denmark;

    Univ Southern Denmark Mads Clausen Inst NanoSYD Odense Denmark;

    Uppsala Univ Dept Phys &

    Astron Mat Theory Div Condensed Matter Theory Grp POB 516 S-75120 Uppsala Sweden;

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  • 正文语种 eng
  • 中图分类 化学;
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