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中文摘要：
本文采用基于第一性原理的全电势线性缀加平面波（FP-LAPW）法,计算了Fe,S两种元素共掺杂SnO_2材料的电子结构和光学性质.结果表明：材料仍为直接禁带半导体,体系呈现半金属性;Fe,S共掺可以窄化带隙,且随S浓度增加,态密度向低能方向移动,带隙减小;共掺体系电荷密度重新分布,随S浓度增加,Fe原子极化程度增强,原子间键合能力增强.共掺后介电函数虚部谱与光学吸收谱各峰随S浓度增加而发生红移,光学吸收边减小.
英文摘要：
Tin oxide has become one of hot points in transparent conductive materials due to its excellent electrical and optical properties. Based on the full-potential linearized augmented plane wave method（FP-LAPW）,we investigate the electronic structure and the optical properties of the material Fe-S co-doped SnO_2.The results show that the two co-doped compounds are all direct transition semiconductors with half-metallic properties.Fe-S co-doping can narrow the band gap,and the density of states（DOS） shifts toward the low energy with the increase of S concentration.The charge density of co-doped system is redistributed,and the degree of Fe polarization and the capacity of bonding are enhancd with the increase of S.What is more,the peaks of imaginary part of dielectric function and optical absorption are red shifted,and the absorption edge decreases with the increase of S concentration.
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