Electronic structure of dangling and floating bonds in amorphous silicon.
Electronic structure of dangling and floating bonds in amorphous silicon.
复制标题
非晶硅中悬空键和浮动键的电子结构。
DOI：
10.1103/physrevlett.63.1491
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发表时间：
1989
影响因子：
8.6
通讯作者：
Soukoulis
中科院分区：
文献类型：
--
作者：
Biswas;Wang;Chan;Ho;Soukoulis
用Chadi紧束缚参数计算了非晶硅模型的电子结构。{类似}1.0 eV的能隙得到一个完整的四配位模型，而间隙状态发生与协调缺陷的模型。悬挂键间隙态很好地定位在三配位的网站。浮动债券导致相当少的本地化间隙状态与波函数振幅的邻居的五配位原子。计算了这些配位缺陷的超精细分裂，并与实验结果进行了比较。
The electronic structure of amorphous silicon models has been calculated with the tight-binding parameters of Chadi. An energy gap of {similar to}1.0 eV is obtained for a fully four-coordinated model, whereas gap states occur for models with coordination defects. Dangling-bond gap states are well localized on the three-coordinated site. Floating bonds lead to considerably less localized gap states with wave-function amplitudes on the neighbors of the five-coordinated atom. The hyperfine splittings of these coordination defects are calculated and compared to experiment.