Cisternas Eduardo, Aguilera-Del-Toro Rodrigo, Aguilera-Granja Faustino, Vogel Eugenio E
Departamento de Ciencias Físicas, Universidad de La Frontera, Casilla 54-D, Temuco 4811230, Chile.
Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, 47011 Valladolid, Spain.
Nanomaterials (Basel). 2024 Jul 19;14(14):1224. doi: 10.3390/nano14141224.
(TiO) is both a natural and artificial compound that is transparent under visible and near-infrared light. However, it could be prepared with other metals, substituting for Ti, thus changing its properties. In this article, we present density functional theory calculations for TiAO, where A stands for any of the eight following neutral substitutional impurities, Fe, Ni, Co, Pd, Pt, Cu, Ag and Au, based on the rutile structure of pristine TiO. We use a fully unconstrained version of the density functional method with generalized gradient approximation plus the U exchange and correlation, as implemented in the Quantum Espresso free distribution. Within the limitations of a finite-size cell approximation, we report the band structure, energy gaps and absorption spectrum for all these cases. Rather than stressing precise values, we report on two general features: the location of the impurity levels and the general trends of the optical properties in the eight different systems. Our results show that all these substitutional atoms lead to the presence of electronic levels within the pristine gap, and that all of them produce absorptions in the visible and near-infrared ranges of electromagnetic radiation. Such results make these systems interesting for the fabrication of solar cells. Considering the variety of results, Ni and Ag are apparently the most promising substitutional impurities with which to achieve better performance in capturing the solar radiation on the planet's surface.
（TiO）是一种天然和人工合成的化合物，在可见光和近红外光下是透明的。然而，可以用其他金属替代Ti来制备它，从而改变其性质。在本文中，我们基于原始TiO的金红石结构，对TiAO进行了密度泛函理论计算，其中A代表以下八种中性替代杂质中的任何一种：Fe、Ni、Co、Pd、Pt、Cu、Ag和Au。我们使用了密度泛函方法的完全无约束版本，采用广义梯度近似加上U交换关联，这是在免费分发的Quantum Espresso中实现的。在有限尺寸晶胞近似的限制范围内，我们报告了所有这些情况下的能带结构、能隙和吸收光谱。我们没有强调精确值，而是报告了两个一般特征：杂质能级的位置以及八个不同系统中光学性质的一般趋势。我们的结果表明，所有这些替代原子都会导致在原始能隙内出现电子能级，并且它们都会在电磁辐射的可见光和近红外范围内产生吸收。这些结果使得这些系统对于制造太阳能电池很有吸引力。考虑到结果的多样性，Ni和Ag显然是最有前途的替代杂质，用它们可以在捕获地球表面的太阳辐射方面取得更好的性能。
