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首页> 外文期刊>Physica status solidi, B. Basic research >Concentration-dependent study of electronic and optical properties of c-Si and c-Si:H
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Concentration-dependent study of electronic and optical properties of c-Si and c-Si:H

机译：c-Si和c-Si：H的电子和光学性质的浓度依赖性研究

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Electronic and optical properties of crystalline silicon (c-Si) and hydrogen-doped crystalline silicon (c-Si:H) were calculated using the full-potential linearized augmented plane waves (FLAPWs) method, within the density functional theory (DFT), and the supercell method to model different hydrogen concentrations. Hydrogen was introduced in both bondcentered (BC) and tetrahedral (Td) interstitial sites to find out the most favorable configuration by searching for the lowest energy structure. The Td interstitial site yields the most stable and lowest energy structure. For several hydrogen concentrations we found that the effect of interstitial hydrogen is to introduce electronic states at the silicon band gap, turning it into a metallic system. Analysis of the calculated energy-loss function of doped silicon shows the existence of a plasmon peak at low energy of the loss spectrum, and the position of this plasmon peak is highly dependent on hydrogen concentration into silicon.
机译：在密度泛函理论（DFT）中，使用全电势线性化增强平面波（FLAPWs）方法计算了晶体硅（c-Si）和氢掺杂晶体硅（c-Si：H）的电子和光学性质，和超级电池方法来模拟不同的氢浓度。将氢引入键合中心（BC）和四面体（Td）间隙位置，以通过寻找最低的能量结构来找出最有利的构型。 Td间隙位置产生最稳定和最低的能量结构。对于几种氢浓度，我们发现间隙氢的作用是在硅带隙处引入电子态，将其转变为金属系统。对所计算的掺杂硅的能量损失函数的分析表明，在损耗谱的低能量处存在一个等离子体激元峰，并且该等离子体激元峰的位置高度依赖于硅中氢的浓度。

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