掺铋光纤中与铝有关的铋活性中心（BAC-Al）的原子结构建模及其电子状态分析

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2024-11-17 DOI:10.1016/j.commatsci.2024.113520

Weirun Zhu , Baonan Jia , Shihao Sun , Pengfei Lu , Binbin Yan , Gang-Ding Peng

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引用次数: 0

摘要

掺铋光纤（BDF）由于具有多个铋有源中心（BAC）而具有宽广的增益谱，是一种极具潜力的光通信光学材料。在这项工作中，我们利用第一原理方法，提出并研究了一个简单的铝铋活性中心（BAC-Al）模型，该模型同时考虑了成员环中的铝和铋。我们分析了铝取代成员环中不同的 Bi 情况：取代 Bi1+、Bi2+ 和 Bi3+，以及间隙 Bi0、BiO、BiOH 和 Bi2O，发现间隙 Bi0 模型产生的能级图与 BAC-Al 相似。此外，我们还研究了不同尺寸和形状的 Al 取代成员环中的间隙 Bi0。根据我们的研究结果，我们证实了在铝取代的六元环中的间隙 Bi0 与 BAC-Al 能级图的一致性最好。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Atomic structure modelling and its electronic states analysis of aluminium-related bismuth active centre (BAC-Al) in bismuth-doped optical fibre

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Atomic structure modelling and its electronic states analysis of aluminium-related bismuth active centre (BAC-Al) in bismuth-doped optical fibre

Bismuth-doped optical fibre (BDF) is a significant potential optical material for optical communication owing to its broad gain spectrum attributed to several bismuth active centres (BACs). In this work, we propose and study a simple model of aluminium-related bismuth active centre (BAC-Al) considering both Al and Bi in a member ring, using first principle methods. We analyse an Al-substituted member-ring with different Bi cases: substituted Bi¹⁺, Bi²⁺ and Bi³⁺ as well as interstitial Bi⁰, BiO, BiOH, and Bi₂O, and found that the interstitial Bi⁰ model produces the energy level diagram similar to that of BAC-Al. In addition, we studied the interstitial Bi⁰ in Al-substituted member-rings with different sizes and shapes. Based on our results, we confirmed that the interstitial Bi⁰ in an Al-substituted six-member-ring produces the best agreement in terms of BAC-Al energy level diagram.

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.