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首页> 外文会议>IEEE Photovoltaic Specialists Conference >Correlation of dynamical, vibrational and optical properties in c-Si with bond-centered-hydrogen and other hydrogen complexes
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Correlation of dynamical, vibrational and optical properties in c-Si with bond-centered-hydrogen and other hydrogen complexes

机译：c-Si中动态，振动和光学性质与以键为中心的氢和其他氢络合物的相关性

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Hydrogen, introduced into crystalline (c-) or amorphous (a-) silicon (Si), plays an important role in improving Si properties for photovoltaics application. Low temperature proton implantation in c-Si and a-Si or H-doping of Si films introduces metastable hydrogen in the bond-centered-position (BCH), which dissociates with increasing temperatures into new metastable complexes. Using ab-initio molecular dynamics we report on the stability of BCH in crystalline Si and its temperature-induced dissociation products at close to solar cell operating temperatures, mainly the newly experimentally discovered H** dimer, and the H* dimer, as well as isolated interstitial hydrogen and monohydrides. Each complex leaves a characteristic signature in the frequency spectrum and in the imaginary part of the dielectric constant that agrees well with experiments. All complexes modify the vicinity of the energy gap of clean c-Si. BCH introduces characteristic donor levels just below the conduction band that are occupied, hence raising the Fermi energy considerably, and causing a strong peak in the imaginary part of the dielectric constant in the infrared. The H** and H* dimers introduce a low energy tail in the imaginary part of the dielectric constant. The results are important for experimental in-situ optical characterization of Si film growth.
机译：氢被引入晶体（c-）或非晶（a-）硅（Si）中，在改善光伏应用的Si特性方面起着重要作用。在c-Si和a-Si或H掺杂的Si膜中进行低温质子注入会在键中心位置（BCH）中引入亚稳氢，随着温度的升高，氢会分解成新的亚稳络合物。使用从头算的分子动力学，我们报告了BCH在接近太阳能电池工作温度（主要是新近通过实验发现的H **二聚体和H *二聚体）以及晶体硅和其温度诱导的离解产物中的稳定性。分离出的间隙氢和一元氢化物。每个复合物在频谱中以及介电常数的虚部中都留下了与实验非常吻合的特征标记。所有配合物都会改变干净的c-Si的能隙附近。 BCH会在所占据的导带正下方引入特征施主能级，从而显着提高费米能量，并在红外介电常数的虚部产生一个很强的峰值。 H **和H *二聚体在介电常数的虚部引入了一个低能尾。该结果对于Si膜生长的实验原位光学表征是重要的。

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