Studying the optical and electronic properties of Eu-doped CdSe phosphors using first principles calculations incorporating the spin orbit coupling method of DFT

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2024-10-11 DOI:10.1016/j.chemphys.2024.112491

Salman Ahmad , Amin-ur-Rehman , Sikandar Azam , Muhammad Asif Hasham , Maida Jameel , Abdulraheem SA Almalki

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Abstract

We studied the electronic and optical properties of pure and Eu-doped CdSe phosphor materials using the first-principles calculation method, which is a feature of Density Functional Theory. The FP-LAPW method was employed for the study as incorporated in the Wien2k code. The GGA + U + SOC method of DFT was used for the first time in our study to investigate the electronic as well as optical characteristics of Eu-doped CdSe materials. Eu doping was done in two different ratios to study the effects of altered dopant concentration. The doping increased the band gap of the pure CdSe parental material. The calculated band gaps in our study were 0.42 eV for pure CdSe, 0.67 eV for a single Eu atom doped in CdSe, and 1.64 eV for two Eu atoms doped in CdSe. The measured electronic and optical characteristics of undoped i.e, pure CdSe and Eu-doped CdSe showed that the doping significantly changed the optical behavior of CdSe, which may be useful for applications in phosphor-converted LEDs.

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利用结合 DFT 自旋轨道耦合方法的第一性原理计算研究掺 Eu 的硒化镉荧光粉的光学和电子特性

我们利用密度泛函理论的第一性原理计算方法研究了纯 CdSe 和掺 Eu CdSe 荧光材料的电子和光学特性。研究采用了 Wien2k 代码中的 FP-LAPW 方法。在我们的研究中，首次使用了 DFT 的 GGA + U + SOC 方法来研究掺杂 Eu 的 CdSe 材料的电子和光学特性。为了研究掺杂浓度变化的影响，我们以两种不同的比例掺杂了 Eu。掺杂增加了纯 CdSe 母体材料的带隙。在我们的研究中，纯 CdSe 的计算带隙为 0.42 eV，在 CdSe 中掺入单个 Eu 原子的计算带隙为 0.67 eV，在 CdSe 中掺入两个 Eu 原子的计算带隙为 1.64 eV。对未掺杂（即纯 CdSe）和掺杂 Eu 的 CdSe 的电子和光学特性的测量结果表明，掺杂显著改变了 CdSe 的光学行为，这可能有助于荧光粉转换 LED 的应用。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.