论文标题
SI掺杂用于照片伏特应用的CSCAI3的带隙工程的理论研究
A Theoretical Study on Band-Gap Engineering of CsCaI3 by Si Doping for Photo Voltaic Applications
论文作者
论文摘要
基于密度函数理论的第一原理计算用于研究硅（Si）掺杂对CSCAI3结构，电子和光学性质的影响。根据我们的计算，我们预测CSCAI3可以形成稳定的钙钛矿结构。还可以观察到，在CSCAI3中Si的替代掺杂后，材料仍然可以保持钙钛矿形式。频带结构研究表明，使用SI掺杂，频带隙可以从未掺杂的CSCAI3的4.76EV变化到75％的SI掺杂CSCAI3的0.639EV。材料的光吸收光谱表明，Si掺杂可以诱导CSCAI3可见区域的光吸收。电子定位函数（ELF）和有效的质量计算表明，SI掺杂可以改善该材料中的电子传导，以满足照片伏特应用的要求。
Density functional theory based First Principles calculations were used to study the effect of Silicon (Si) doping on the structural, electronic and optical properties of CsCaI3. From our calculations, we predict that CsCaI3 can form stable perovskite structure. It is also observed that after substitutional doping of Si in CsCaI3, the material still can stay in perovskite form. Band structure studies showed that with Si doping, the band gap can be varied from 4.76eV for un-doped CsCaI3 to 0.639eV for 75 percent Si doped CsCaI3. The optical absorption spectra of the materials showed that Si doping can induce light absorption in the visible region in CsCaI3. Electron Localization Function (ELF) and effective mass calculations show that Si doping can improve the electronic conduction in this material to meet the requirements of photo Voltaic applications.
