First-principles calculations of the electronic structure and lattice dynamics of ytterbium (Yb) vacancy color Center in Diamond

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-04-09 DOI:10.1016/j.comptc.2025.115226

Xin Tan , Zhengyu Liang , Jian Wang , Qiao Yang , Zhanqing He , Hui Qi , Chenglei Yang , Zhiyu Wang

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Abstract

Ytterbium (Yb) doping in diamond has shown promising potential in optoelectronic applications, standing out among rare-earth-doped luminescent materials. In this study, first-principles calculations based on density functional theory (DFT) were employed to investigate the defect structure, electronic structure, and lattice dynamics of the Yb vacancy color center in diamond. We accurately predicted the zero-phonon line (ZPL) energy corresponding to a wavelength of 1003 nm, considering spin-orbit coupling (SOC), a first in such studies. Band structure and density of states calculations revealed the significant influence of Yb’s 4f orbital characteristics on the system's structure. Lattice Dynamics analysis identified two local vibrational modes of Yb at 26 THz, providing new insights into the phonon dynamics and photoluminescence mechanism of the Yb vacancy color center. These findings offer theoretical insights for further exploration of Yb-doped diamond's properties and applications.

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金刚石中Yb空位色心电子结构和晶格动力学的第一性原理计算

在稀土掺杂发光材料中，掺镱金刚石在光电应用方面具有广阔的应用前景。本研究采用密度泛函理论（DFT）第一性原理计算方法研究了金刚石中Yb空位色心的缺陷结构、电子结构和晶格动力学。我们在考虑自旋-轨道耦合（SOC）的情况下，首次准确预测了1003 nm波长对应的零声子线（ZPL）能量。能带结构和态密度计算揭示了Yb的4f轨道特性对体系结构的显著影响。晶格动力学分析确定了Yb在26太赫兹的两种局部振动模式，为Yb空位色中心的声子动力学和光致发光机制提供了新的见解。这些发现为进一步探索掺镱金刚石的性质和应用提供了理论见解。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.