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掺杂Si/SiO2界面电子结构与光学性质的第一性原理研究
First-principles study on the electronic structure and optical properties of doped Si/SiO2 interface
摘要点击 44  全文点击 30  投稿时间:2018-02-08  修订日期:2018-02-28
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DOI编号  
中文关键词   Si/SiO2界面  第一性原理  电子结构  光学性质  掺杂  压强
英文关键词   Si/SiO2 interface  first-principles  electronic structure  optical properties  doping  pressure
基金项目   国家自然科学基金
作者单位E-mail
顾芳 南京信息工程大学 gfnuist@163.com 
孙亚飞 南京信息工程大学 905595210@qq.com 
张加宏 南京信息工程大学 zjhnuist@163.com 
何鹏翔 南京信息工程大学  
王丽阳 南京信息工程大学  
中文摘要
    采用基于密度泛函理论的第一性原理方法,在局域密度近似(LDA)下研究了B掺杂Si/SiO2界面及其在压强作用下的电子结构和光学性质.能带的计算结果表明:掺杂前后Si/SiO2界面均属于直隙半导体材料,但掺B后界面带隙由0.74eV减小为0.57eV,说明掺B使材料的金属性增强;对B掺杂Si/SiO2界面施加正压强,发现随着压强不断增大,Si/SiO2界面的带隙呈现了逐渐减小的趋势,并且由直隙逐渐转变为间隙.光学性质的计算结果表明:掺B对Si/SiO2界面在低能区(即红外区)的介电函数虚部、吸收系数、折射率以及反射率等光学参数有显著影响,且在红外区出现新的吸收峰;对B掺杂Si/SiO2界面施加正压强,随着压强增大,红外区的吸收峰逐渐消失,而在紫外区出现了吸收峰.上述结果表明,对Si/SiO2界面掺B及施加正压强均可调控Si/SiO2界面的电子结构与光学性质.本文的研究为基于Si/SiO2界面的光电器件研究与设计提供一定的理论参考.
英文摘要
    The effects of B doping and high pressure on the electronic structure and optical properties of Si/SiO2 interface are investigated by first-principles calculations based on density functional theory with the localized density approximation (LDA). The calculation results of the band structure show that the Si/SiO2 interfaces before and after doping are all direct bandgap semiconducting materials, but the bandgap decreases from 0.74eV to 0.57eV after B doping, which indicates that the metal properties of Si/SiO2 interfaces are enhanced. When the positive pressure is imposed on the Si/SiO2 interface doped with B, it is found that the bandgap of the Si/SiO2 interface decreases gradually with the increase of pressure, and gradually changes from the direct bandgap to the indirect bandgap. The calculation results of optical properties show that the influences of B doping on the optical parameters such as imaginary part of dielectric function, absorption coefficient, refractive index and reflectivity of Si/SiO2 interface in the low energy region (ie, infrared region) are significant, and it appears obvious absorption peak in the infrared region. When imposing pressure on the Si/SiO2 interface doped with B, the absorption peak in the infrared gradually disappears, and a small absorption peak appears in the ultraviolet region. The above results show that doping and pressure can effectively regulate the electronic and optical properties of the Si/SiO2 interface. Our study provides some theoretical references for the research and design of Si/SiO2 interface-based optoelectronic devices.

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