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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.
In this paper, the electronic structure and optical properties of co-doped SnO 2 with Fe and S were calculated by FP-LAPW method based on the first principle. The results show that the material is still in direct band gap Semiconductor, the system shows semimetallic properties; Fe, S co-doped can narrow the bandgap, and with the increase of S concentration, the state density moves toward the low energy and the band gap decreases; the charge density of the co-doped system redistributes with increasing S concentration, The polarization degree of Fe atom increases, and the bonding ability between atoms increases.The co-doping dielectric function imaginary part spectrum and optical absorption spectrum redshift with the increase of S concentration, and the optical absorption edge decreases.