Near-IR luminescence characteristics of monovalent bismuth in Bi-doped pure silica optical fiber: First-principle study
Near-IR luminescence characteristics of monovalent bismuth in Bi-doped pure silica optical fiber: First-principle study
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DOI：
10.1016/j.jlumin.2018.02.060
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发表时间：
2018-06-01
影响因子：
3.6
通讯作者：
Peng, Gang-Ding
中科院分区：
文献类型：
--
作者：
Jia, Baonan;Lu, Pengfei;Peng, Gang-Ding
用第一性原理法计算了纯硅光纤中一价铋相关中心。基于时变密度泛函理论（TDDFT）研究了三种不同结构模型的跃迁能级。计算结果表明，1492 nm附近的发光可能是由SiOBi结构引起的；在1147 nm和1403 nm的发光可能是由间隙Bi2O分子引起的。另外，SiBi构型由于其相对较高的形成能而难以直接形成，可能是1629 nm附近发光的来源。
Monovalent bismuth-related centers in pure silica optical fiber are calculated by using first-principle methods. Transition energy levels of three different structural models are investigated on the basis of the time-dependent density functional theory (TDDFT). Compared with the experimental data of near-IR luminescence, our calculated results suggested that luminescence near 1492 nm is likely caused by SiOBi configuration; and luminescence at 1147 nm and 1403 nm may be caused by interstitial Bi2O molecule. Moreover, SiBi configuration, which might be the origin of the luminescence near 1629 nm, is difficult to directly form because of its relatively high formation energy.