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首页> 外文期刊>Japanese journal of applied physics >First-principles predictions of electronic structure change in plasma-damaged materials
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First-principles predictions of electronic structure change in plasma-damaged materials

机译：等离子体损伤材料中电子结构变化的第一性原理预测

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The electronic structure change after plasma exposure in representative materials used in electronic devices-crystalline Si substrate and Si3N4 film-is investigated by a first-principles approach. We prepared the starting structures of Si, alpha-, and beta-Si3N4 with various key species (Ar, Br, Cl, N, and O) in processing plasmas. We investigated the electron charge density distribution and density of state (DOS) with the interstitial species after optimizing the prepared initial structures. Model predictions showed that the interstitial species create the DOSs, and that the energy-band edge extends to the midgap. The creation of the DOSs was clearly found in the beta-Si3N4 structure model, while no obvious creation was obtained in the alpha-Si3N4 structure. This creation of the DOSs is consistent with the current-voltage (I-V) characteristics of the damaged Si3N4 films presumably consisting of alpha- or beta-Si3N4 local structure. The distortion of the l-V curves was considered to be attributed to the creation of the DOSs, which play a role as carrier trapping/detrapping sites. (C) 2018 The Japan Society of Applied Physics.
机译：通过第一性原理研究了用于电子器件的代表性材料（晶体硅衬底和Si3N4膜）中等离子暴露后的电子结构变化。我们在处理等离子体中制备了具有各种关键物种（Ar，Br，Cl，N和O）的Si，α-和β-Si3N4的起始结构。优化制备的初始结构后，我们研究了带隙物种的电子电荷密度分布和状态密度（DOS）。模型预测表明，间隙物质产生了DOS，并且能带边缘延伸到了中间间隙。在beta-Si3N4结构模型中清楚地发现了DOS的创建，而在alpha-Si3N4结构中没有明显的创建。 DOS的产生与损坏的Si3N4薄膜的电流-电压（I-V）特性一致，该薄膜可能由α-或β-Si3N4局部结构组成。 L-V曲线的失真被认为是由于DOS的产生而引起的，DOS起到了载流子俘获/去俘获位点的作用。 （C）2018年日本应用物理学会。

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