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首页> 外文期刊>Advanced Functional Materials >Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations
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Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations

机译：通过硅上的膦酸接枝进行单层掺杂：红外光谱和密度泛函理论计算的微观见解

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摘要

Monolayer doping (MLD) is a promising technique for creating ultra shallow junctions (USJs). Here, a novel self assembled monolayer (SAM) grafting technique is proposed through a single oxygen atom capable of MLD. Consequently, this approach can use simple forms of alkylphosphonic acids and avoid carbon contamination altogether during the doping process. In this paper, density functional theory (DFT) is used to explore the way how alkylphosphonic acid molecules can in just one chemical step be grafted on H-terminated Si(111). A maximum coverage of alkylphosphonic acids is found at 2/3 due to steric constrain forces. It is further demonstrated by means of in situ infrared spectroscopy and DFT calculations that the weak link of an alkylphosphonic acid, such as octadecylphosphonic acid (ODPA), is the P-C bond, with typical release of the carbon ligand around 500 C. Finally, after release of the carbon ligand, an unsaturated electron configuration is driving force for the phosphorous to start the MLD process.
机译：单层掺杂（MLD）是一种用于创建超浅结（USJ）的有前途的技术。在这里，提出了一种新颖的自组装单层（SAM）接枝技术，该技术是通过能够进行MLD的单个氧原子进行的。因此，该方法可以使用简单形式的烷基膦酸，并在掺杂过程中完全避免碳污染。在本文中，使用密度泛函理论（DFT）探索了如何在仅一个化学步骤中将烷基膦酸分子接枝到H端接的Si（111）上的方法。由于空间约束力，发现烷基膦酸的最大覆盖率为2/3。通过原位红外光谱法和DFT计算进一步证明，烷基膦酸（如十八烷基膦酸（ODPA））的弱连接是PC键，典型的碳配体释放在500℃左右。释放碳配体时，不饱和电子构型是磷开始MLD过程的驱动力。

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  • 来源
    《Advanced Functional Materials》 |2013年第27期|3471-3477|共7页
  • 作者

    Roberto C. Longo; Kyeongjae Cho; Wolf Gero Schmidt; Yves J. Chabal; Peter Thissen;

  • 作者单位

    Department of Materials Science and Engineering University of Texas at Dallas 800 West Campbell Road, Richardson, TX 75080, USA;

    Department of Materials Science and Engineering University of Texas at Dallas 800 West Campbell Road, Richardson, TX 75080, USA;

    Lehrstuhl fur Theoretische Physik Universitat Paderborn 33098 Paderborn, Germany;

    Department of Materials Science and Engineering University of Texas at Dallas 800 West Campbell Road, Richardson, TX 75080, USA;

    Department of Materials Science and Engineering University of Texas at Dallas 800 West Campbell Road, Richardson, TX 75080, USA;

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