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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Boron-terminated diamond (100) surfaces with promising structural and electronic properties
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Boron-terminated diamond (100) surfaces with promising structural and electronic properties

机译：硼终止的金刚石（100）表面具有有前途的结构和电子特性

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摘要

Boron (B) termination plays an important role in determining the surface properties of the diamond (100) surface. A recent study [J. Mater. Chem. C, 2019, 7, 9756] reported a stable surface structure with one B atom per carbon atom based on high-symmetry adsorption sites having a negative electron affinity (EA) property. In this work, using the global structure prediction method and first-principle calculations, four kinds of B-diamond (100) surfaces with 0.5 monolayers (0.5 ML, one B atom per two carbon atoms), and 1 ML-alpha, 1 ML-beta, and 1 ML-gamma (one B atom per carbon atom with three types of configurations known as alpha, beta, and gamma) coverages obtained are dynamically and thermally stable. The calculations reveal that B termination effectively modulates the EA of the diamond (100) surface. The 0.5 ML coverage has a small positive EA of 0.24 eV, while the latter three 1 ML coverages with different configurations possess the negative EA of -1.27, -1.25, and -0.76 eV, respectively, due to the difference in charge accumulation and surface dipole moment. Moreover, the B-related surface states are introduced into the bandgap of the bulk diamond, and the band dispersions of the surface states are small (large) in 0.5 ML and 1 ML-gamma (1 ML-alpha and 1 ML-beta) as a consequence of the different arrangements of B atoms and the bond lengths between B atoms on the surface. Our finding provides theoretical guidance for the design and fabrication of B-diamond-based electronic devices.
机译：硼（B）终止在确定金刚石（100）表面的表面性质方面起着重要作用。最近的一项研究[J.母娘。化学。 C，2019,7,9756]报道了一种基于具有负电子亲和力（EA）性质的高对称吸附位点的每种碳原子的一个B原子的稳定表面结构。在这项工作中，使用全局结构预测方法和第一原理计算，具有0.5单层（每两个碳原子0.5mL，每两个碳原子的0.5mL，一个B原子）的四种B-金刚石（100）表面，1mL-α，1mL -Beta和1ml-gamma（每种碳原子为1种具有三种类型的α，β和γ）覆盖物的动态和热稳定。计算揭示了B终止有效地调制了金刚石（100）表面的EA。 0.5ml覆盖率具有0.24eV的小正面ea，而由于电荷积累和表面的差异，后两种具有不同配置的三个1ml覆盖率分别具有-1.27，-1.25和-0.76eV的负ea。偶极矩。此外，B相关表面状态被引入散装金刚石的带隙，并且表面状态的带分散在0.5mL和1mL-γ（1mL-α和1mL-Beta）中小（大）作为B原子的不同布置和表面之间的B原子之间的键长度的结果。我们的发现为B-钻石的电子设备的设计和制造提供了理论指导。

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    Sun Zhaolong; Yang Mingchao; Wang Xueting; Wang Peng; Zhang Chunling; Gao Nan; Li Hongdong;

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    Jilin Univ Coll Phys State Key Lab Superhard Mat Changchun 130012 Peoples R China;

    Jilin Univ Coll Phys State Key Lab Superhard Mat Changchun 130012 Peoples R China;

    Jilin Univ Coll Phys State Key Lab Superhard Mat Changchun 130012 Peoples R China;

    Jilin Univ Coll Phys State Key Lab Superhard Mat Changchun 130012 Peoples R China;

    Jilin Univ Coll Phys State Key Lab Superhard Mat Changchun 130012 Peoples R China;

    Jilin Univ Coll Phys State Key Lab Superhard Mat Changchun 130012 Peoples R China;

    Jilin Univ Coll Phys State Key Lab Superhard Mat Changchun 130012 Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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