Ab Initio Study of Donor–Hydrogen Complexes for Low-Resistivity n-Type Diamond Semiconductor
Ab Initio Study of Donor–Hydrogen Complexes for Low-Resistivity n-Type Diamond Semiconductor
复制标题
低电阻率 n 型金刚石半导体的供体氢配合物的从头算研究
DOI：
10.1143/jjap.41.1952
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发表时间：
2002
影响因子：
1.5
通讯作者：
N. Orita
中科院分区：
文献类型：
--
作者：
T. Nishimatsu;H. Katayama‐Yoshida;N. Orita
我们进行了局域密度近似（LDA）为基础的从头计算孤立的替代施主杂质（磷单施主和硫双施主），氢在不同的网站，和氢相关的复合物（磷-氢和硫-氢）在金刚石。测定了它们的稳定原子构型和电子结构。这两种施主杂质表现出Jahn-Teller畸变，将它们的对称性从Td降低到C3 v。我们发现，键中心的网站是最稳定的网站的氢（和μ 鎓）在金刚石，和四面体间隙网站，六方间隙网站，和反键网站的亚稳网站。这一结果与μ子自旋旋转（μSR）实验的结果一致。我们还发现，氢钝化磷供体。我们提出了一个键合模型的硫-氢复合物，它产生一个浅的单施主能级（1.07电子伏特以下的导带底部）比孤立的硫双施主（1.63电子伏特）。预测了配合物的红外活性氢振动频率和结合能。最后，我们提出了一种新的掺杂方法来制备低电阻率的n型金刚石。
We performed local density approximation (LDA)-based ab initio calculations for isolated substitutional donor impurities (phosphorus single donor and sulfur double donor), hydrogen at various sites, and hydrogen-related complexes (phosphorus-hydrogen and sulfur-hydrogen) in diamond. Their stable atomic configurations and electronic structures were determined. The two donor impurities exhibit Jahn–Teller distortions, reducing their symmetries from Td to C3v. We found that the bond center site is the most stable site for hydrogen (and muonium) in diamond, and the tetrahedral interstitial site, the hexagonal interstitial site, and the antibonding site are metastable sites. This result is consistent with those of muon-spin-rotation (µSR) experiments. We also found that hydrogen passivates phosphorus donor. We propose a bonding model for the sulfur–hydrogen complex which produces a shallower single-donor level (1.07 eV below the bottom of the conduction band) than the isolated sulfur double-donor (1.63 eV). Frequencies of infrared active hydrogen vibration which will be observed by infrared absorption measurements and the cohesive energy of each complex was predicted. Finally, we propose a new doping method for the fabrication of low-resistivity n-type diamond.