钛掺杂对纳米硅晶结构和光学性质的影响

doi:10.3969/j.issn.1000-1565.2017.03.002

河北大学学报(自然科学版) ›› 2017, Vol. 37 ›› Issue (3): 231-236.DOI: 10.3969/j.issn.1000-1565.2017.03.002

钛掺杂对纳米硅晶结构和光学性质的影响

梁伟华¹,郝东宁²,丁学成¹,郭建新¹,王英龙¹

收稿日期:2016-10-18 出版日期:2017-05-25 发布日期:2017-05-25
通讯作者: 王英龙(1965—),男,河北定州人,河北大学教授,博士生导师,主要从事功能材料性能的理论和实验研究.E-mail:hdwangyl@hbu.cn
作者简介:梁伟华(1964—),女,河北石家庄人,河北大学教授,主要从事功能材料性能的理论研究. E-mail:liangwh518@126.com
基金资助:
河北省自然科学基金资助项目(2015CB612300)

Effects of Ti-doped on structures and optical properties of silicon nanocrystals

LIANG Weihua¹,HAO Dongning²,DING Xuecheng¹,GUO Jianxin¹,WANG Yinglong¹

1.College of Physics Science and Technology, Hebei University, Baoding 071002, China; 2.School ofElectronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876, China

Received:2016-10-18 Online:2017-05-25 Published:2017-05-25

摘要/Abstract

摘要： 采用基于密度泛函理论的第一性原理方法计算了钛(Ti)掺杂纳米Si晶的形成能、电子结构和光学性质,考虑了Ti占据替代和间隙不同位置的构型特点.结果表明:所有的掺杂结构都是不稳定的,中心四面体间隙Ti掺杂纳米硅晶最接近稳定结构.Ti 3d态分裂为t_2g和e_g态.对于Ti替代掺杂,e_g在带隙中提供一个空带,不能产生受体态;对于四面体间隙Ti掺杂,部分填充的t_2g态出现在带隙中,其形成的杂质能级可满足杂质带材料的要求.由间隙Ti掺杂Si纳米晶的介电函数虚部和光吸收系数可知,Ti的掺入可增强对太阳光谱的吸收强度.

关键词: 材料, 第一性原理, 光学性质, Ti掺杂

Abstract: The formation energies,electronic structures and optical properties of Ti-doped silicon nanocrystals were calculated by first-principles based on density functional theory.We considered configurational characteristics of the substitutional sites and the interstitial sites.The results show all of the sites are energetically unfavorable,and Ti atoms setting in the center tetrahedron interstitial position of Si nanocrystals implies the energetic balance closest to the eguilibrium.The 3d orbits of Ti split into t_2g triplet and e_g doublet.It is observed that substitutional Ti causes e_g manifolds to appear inside the band gap.However,they cannot produce by themselves any donor level because they are empty.Interstitial Ti causes the partially filled t_2g manifolds to appear inside the band gap.An impurity band fulfilling all the requirements of an intermediate-band material is formed in the silicon nanocrystals.The imaginary parts of dielectric function and optical absorption on interstitially Ti show that the doping can strengthen the absorbing intensity of solar spectrum lower than 3 eV.

Key words: materials, first-principles, optical property, Ti-doped

中图分类号:

O436

梁伟华,郝东宁,丁学成,郭建新,王英龙. 钛掺杂对纳米硅晶结构和光学性质的影响[J]. 河北大学学报(自然科学版), 2017, 37(3): 231-236.

LIANG Weihua,HAO Dongning,DING Xuecheng,GUO Jianxin,WANG Yinglong. Effects of Ti-doped on structures and optical properties of silicon nanocrystals[J]. Journal of Hebei University (Natural Science Edition), 2017, 37(3): 231-236.

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钛掺杂对纳米硅晶结构和光学性质的影响

Effects of Ti-doped on structures and optical properties of silicon nanocrystals

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