兴奋剂
带隙
硅
吸收(声学)
材料科学
钴
密度泛函理论
吸收光谱法
红外线的
电子能带结构
极限(数学)
凝聚态物理
光电子学
化学
计算化学
物理
光学
数学分析
数学
冶金
复合材料
作者
Xiao Dong,Yongyong Wang,Xiaohui Song,Jinfeng Wang,Xueping Li
标识
DOI:10.7567/apex.9.071303
摘要
Abstract We systematically studied the properties of Co-hyperdoped silicon using first-principles calculations based on density-functional theory. A series of more complex configurations, such as quasi-substitutional and paired-Co-doped structures, are considered in our study. Our calculational results indicate that the quasi-substitutional and paired-Co-doped structures can introduce several intermediate bands (IBs) in the band gap and lead to the sub-band gap absorption. The quasi-substitutional and paired-Co-doped structures exhibit red-shift in their sub-band gap absorption spectra when compared to the substitutional structure. The formation energy calculations imply that the material would exhibit thermal stability of absorption in the infrared wavelength.
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