论文标题
使用DFT+$ U $的电子结构和有效的掺杂TIO $ _2 $（剖析）系统的质量分析
Electronic structure and effective mass analysis of doped TiO$_2$ (anatase) systems using DFT+$U$
论文作者
论文摘要
在这项工作中，使用DFT+$ u $计算了几种掺杂的Tio $ _2 $ Anatase Systems的电子结构。还计算出有效的电荷载体质量，以量化掺杂剂原子如何扰动宿主培养酶材料的带。 $ u $是使用线性响应方法系统地计算出所有掺杂剂的，而不是使用拟合程序来进行物理已知的数量。 $ d $和$ f $块元素的组合（NB，TA，V，MO，W，CR，LA，CU，CO和CE）被视为掺杂剂。根据其外部$ d $或$ f $电子的能量，发现这些掺杂剂在宿主解剖酶系统的频带结构中形成了缺陷状态。一些掺杂剂，例如CR，MO等。形成中间隙状态，可以降低透明度。发现其他掺杂剂，例如NB，TA和W，将Fermi水平放在传导带边缘附近，表明这些系统表现出$ n $ type的电导率。从有效的质量分析中，发现掺杂剂增加了电荷载体的有效质量和频带的非促糖性性质。基于电子结构和有效的质量分析，与此处考虑的其他掺杂剂相比，NB，TA和W被鉴定为具有更高的透明度和电导率。此处介绍的理论结果，提高了我们的理解并表明了掺杂剂改变抗原酶Tio $ _2 $中的特性的潜力。
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material. $U$ is computed systematically for all the dopants using the linear response method rather than using fitting procedures to physically known quantities. A combination of $d$ and $f$ block elements (Nb, Ta, V, Mo, W, Cr, La, Cu, Co and Ce) are considered as dopants. Depending upon the energies of their outer $d$ or $f$ electrons, the dopants are found to form defect states at various positions in the band structure of host anatase system. Some dopants like Cr, Mo etc. form mid-gap states, which could reduce transparency. Other dopants like Nb, Ta and W are found to have the Fermi levels positioned near the conduction band edge, indicating these systems to exhibit $n$-type conductivity. From the effective mass analysis, dopants are found to increase the effective mass of charge carriers and the non-parabolic nature of bands. Based on electronic structure and effective mass analysis, Nb, Ta and W are identified to exhibit higher transparency and conductivity as compared to the other dopants considered here. The theoretical results presented here, increase our understanding and show the potential of dopants to alter the properties in anatase TiO$_2$.
