Investigating the effect of Ca-doping concentration on optical and electronic properties of RaTiO3 for energy applications

IF 2.2 4区化学 Q2 Engineering

Chemical Papers Pub Date : 2024-10-04 DOI:10.1007/s11696-024-03713-x

Zeesham Abbas, Amna Parveen, Abdullah M. Al-Enizi

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引用次数: 0

Abstract

The current study utilized DFT (density functional theory) calculations to examine the influence of Ca-doping on the optoelectronic properties of Ra_0.875Ca_0.125TiO₃ (RCT12), Ra_0.75Ca_0.25TiO₃ (RCT25), and Ra_0.625Ca_0.375TiO₃ (RCT37). We utilize the FP-LAPW + lo (full potential linearized augmented plane wave plus local orbital) method in order to solve the Kohn–Sham equations using the generalized gradient approximation (GGA). The GGA model along with Hubbard potential (GGA + U) is utilized to compute fundamental properties of the studied perovskites. The energy bandgap values for RCT12, RCT25, and RCT37 are around 1.96, 1.92 and 1.87 eV, respectively. From the obtained \(\varepsilon_2 (\omega )\) spectra, it is evident that RCT12, RCT25, and RCT37 compounds shows a substantial absorption of incoming photons in the visible and near UV region. The computed values of \(n(\omega )\) for RCT12, RCT25, and RCT37 are 1.79, 1.77 and 1.76, respectively. The aforesaid compounds having \(n(\omega )\) values in the range of 1.0 and 2.0 are regarded as active optical materials. The optoelectronic characteristics of RCT12, RCT25, and RCT37 suggest that they have promising potential for use in energy-related applications like solar cells.

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研究钙掺杂浓度对 RaTiO3 光学和电子特性的影响，以促进能源应用

目前的研究利用 DFT（密度泛函理论）计算来研究 Ca 掺杂对 Ra0.875Ca0.125TiO3 (RCT12)、Ra0.75Ca0.25TiO3 (RCT25) 和 Ra0.625Ca0.375TiO3 (RCT37) 光电特性的影响。我们利用 FP-LAPW + lo（全势线性化增强平面波加局部轨道）方法，使用广义梯度近似法（GGA）求解 Kohn-Sham 方程。GGA 模型和哈伯德势（GGA + U）被用来计算所研究的过氧化物的基本特性。RCT12、RCT25和RCT37的能带隙值分别约为1.96、1.92和1.87 eV。从获得的 \(\varepsilon_2 (\omega )\) 光谱来看，RCT12、RCT25 和 RCT37 复合物在可见光和近紫外光区域显示出对进入光子的大量吸收。RCT12、RCT25 和 RCT37 的 \(n(\omega )\) 计算值分别为 1.79、1.77 和 1.76。上述化合物的 \(n(\omega)\)值在 1.0 和 2.0 之间，被视为活性光学材料。RCT12、RCT25 和 RCT37 的光电特性表明，它们在太阳能电池等与能源有关的应用中具有广阔的应用前景。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Papers Chemical Engineering-General Chemical Engineering

CiteScore

3.30

自引率

4.50%

发文量

590

期刊介绍： Chemical Papers is a peer-reviewed, international journal devoted to basic and applied chemical research. It has a broad scope covering the chemical sciences, but favors interdisciplinary research and studies that bring chemistry together with other disciplines.