Abstract

In this study, the first-principles calculation which is grounded on the density functional theory is employed to conclude the structural, optical, and electronic properties of pure and Al-incorporated SnZrO₃ (SZO). The effect of Al on structural, optical, and electronic properties using generalized gradient approximation and ultra-soft pseudo potential is discussed. The aim of this study is to explore the change in structural, optical, and electronic properties due to minimal insertion of impurity into pristine system. Al is doped at Sn site which is more favorable as compared to Zr site because of the stability condition of cubic perovskites. The captivation of Al at Sn site in SZO embellished the electronic band gap energy E_g by creating new gamma points. E_g is reduced from 1.778 to 1.250 eV after the inclusion of minimal quantity of Al impurity. Not only the band gap is reduced due to Al inclusion but also the nature of E_g is altered from direct to indirect. The total density of states and partial density of state are explained this behavior as the p-state is responsible for drastic reduction of band gap. The change in electronic properties also affects the optical properties such as complex dielectric function, absorption, reflection, and refractive index. The study reveals that the index of refraction increases from 3.43 to 3.82 and an increase in dielectric function is also observed. Thus, Al‑doped SZO is a curious material for optoelectronic device.

中文翻译：

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含Al的SnZrO 3在光电应用中的结构，电子和光学响应的​​第一性原理研究

摘要

在这项研究中，以密度泛函理论为基础的第一性原理计算被用来得出纯铝结合的SnZrO ₃（SZO）的结构，光学和电子性质。讨论了铝对结构，光学和电子性质的影响，采用了广义梯度近似和超软伪电位。这项研究的目的是探索由于杂质最少地插入原始体系而引起的结构，光学和电子性质的变化。由于立方钙钛矿的稳定性条件，Al被掺杂在Sn部位，这比Zr部位更有利。通过在SZO中Sn处的Al进行俘获，通过创建新的伽玛点来修饰电子带隙能E _g。加入最小量的Al杂质后，E _g从1.778降至1.250 eV。由于铝的夹杂，不仅带隙减小，而且E _g的性质也从直接改变为间接。解释了该状态的总密度和状态的部分密度，因为p状态导致带隙的急剧减小。电子性质的变化还影响光学性质，例如复杂的介电功能，吸收，反射和折射率。研究表明，折射率从3.43增加到3.82，并且还观察到介电功能的增加。因此，掺铝的SZO是光电子器件的一种奇怪的材料。