硫族元素
硅
兴奋剂
亚稳态
带隙
退火(玻璃)
材料科学
杂质
电子结构
电子能带结构
热稳定性
光电子学
化学物理
结晶学
化学
计算化学
凝聚态物理
冶金
有机化学
物理
作者
Lingyan Du,Jie Yin,Wei Zeng,Hao Yi
标识
DOI:10.1016/j.ssc.2021.114610
摘要
The properties of chalcogens doped silicon with different atomic structures are systematically investigated using first-principles. The calculated results show that substitutional structure exhibit best thermal stability and hexagonal interstitial is metastable structure. All configurations can introduce intermediate-band (IB) related to the impurity and lead to the below-band-gap absorption. Combining the optical properties with the formation energy calculations, we infer the high concentration of substitutional doping in Te-doped silicon prepared by fs-irradiating Si surface in the presence of chalcogens thin film will lead to it is more resistant to thermal annealing than S- and Se-doped Si as observed in experiments.
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