Zero-Dimensional Oxyselenide Ba12[(Ga2OSe5)3(Si2O7)]: Enhanced Optical Anisotropy through Heteroanionic Engineering DOI

Yong‐Fang Shi,

Shenghua Zhou, Bo Zhang

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: April 11, 2025

The rational design of chalcogenides with exceptional optical properties remains a significant challenge. Here, we employ heteroanionic engineering to incorporate selenium into the celsian-type BaGa2Si2O8, synthesizing novel zero-dimensional oxyselenide, Ba12[(Ga2OSe5)3(Si2O7)]. It crystallizes in hexagonal space group P63/m and features isolated [Si2O7] [Ga2OSe5] clusters, balanced by Ba2+ cations. unit, reported for first time oxychalcogenides, marks structural breakthrough. compound exhibits wide bandgap (Eg = 3.14 eV), broad IR transmission (0.39-20.4 μm), high thermal stability (up 1100 K). Theoretical calculations reveal that 18-fold enhancement birefringence, increasing from 0.0038 0.068 at 1064 nm, compared its parent structure. This improvement is largely due role unit enhancing anisotropy. work highlights potential designing advanced birefringent materials, paving way functional crystals.

Language: Английский

Zero-Dimensional Oxyselenide Ba12[(Ga2OSe5)3(Si2O7)]: Enhanced Optical Anisotropy through Heteroanionic Engineering DOI

Yong‐Fang Shi,

Shenghua Zhou, Bo Zhang

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: April 11, 2025

The rational design of chalcogenides with exceptional optical properties remains a significant challenge. Here, we employ heteroanionic engineering to incorporate selenium into the celsian-type BaGa2Si2O8, synthesizing novel zero-dimensional oxyselenide, Ba12[(Ga2OSe5)3(Si2O7)]. It crystallizes in hexagonal space group P63/m and features isolated [Si2O7] [Ga2OSe5] clusters, balanced by Ba2+ cations. unit, reported for first time oxychalcogenides, marks structural breakthrough. compound exhibits wide bandgap (Eg = 3.14 eV), broad IR transmission (0.39-20.4 μm), high thermal stability (up 1100 K). Theoretical calculations reveal that 18-fold enhancement birefringence, increasing from 0.0038 0.068 at 1064 nm, compared its parent structure. This improvement is largely due role unit enhancing anisotropy. work highlights potential designing advanced birefringent materials, paving way functional crystals.

Language: Английский

Citations

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