Abstract

Monovalent bismuth-related centers are studied by using first-principle methods in Bi-doped silica optical fiber. On the basis of 6-membered ring (6MR) model, the nBi-doped 6MR models are constructed for studying geometric and optical properties. With the quantity of monovalent bismuths increasing from one to three in 6MR model, the optical absorption intensity showed a trend of first increase and then decrease. The transition energy levels of monovalent bismuth-related model are studied with the time-dependent density functional theory (TDDFT). Our results showed that the 3P1 → 3P0 transition of Bi + ion gives rise to near-infrared (NIR) luminescence around 1270 nm.

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