Cationic Boron-Centred Hexanuclear Zirconium Cluster Compounds with Nitrilo Ligands and [MIIICl4]- Counter Ions: [(Zr6B)Cl12(CH3CN)6][MIIICl4] with MIII = Al, Ga, In

2011 ◽  
Vol 2011 (26) ◽  
pp. 4057-4062 ◽  
Author(s):  
Arne Bernsdorf ◽  
Martin Köckerling
Keyword(s):  
Cluster Compounds ◽  
Counter Ions ◽  
Zirconium Cluster

Zirconium cluster compounds stabilized by interstitial atoms

1985 ◽  
Vol 107 (15) ◽  
pp. 4571-4573 ◽  
Author(s):  
Robin P. Ziebarth ◽  
John D. Corbett
Keyword(s):  
Cluster Compounds ◽  
Interstitial Atoms ◽  
Zirconium Cluster

Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6

2019 ◽  
Author(s):  
Young-Kwang Jung ◽  
Joaquin Calbo ◽  
Ji-Sang Park ◽  
Lucy D. Wahlley ◽  
Sunghyun Kim ◽  
...  
Keyword(s):  
First Principles ◽  
Room Temperature ◽  
Stokes Shift ◽  
Green Luminescence ◽  
Counter Ions ◽  
Self Consistent ◽  
Deep Ultraviolet ◽  
Halide Perovskite ◽  
Related Compounds ◽  
Level Analysis

Cs<sub>4</sub>PbBr<sub>6 </sub>is a member of the halide perovskite family that is built from isolated (zero-dimensional) PbBr<sub>6</sub><sup>4-</sup> octahedra with Cs<sup>+</sup> counter ions. The material exhibits anomalous optoelectronic properties: optical absorption and weak emission in the deep ultraviolet (310 - 375 nm) with efficient luminescence in the green region (~ 540 nm). Several hypotheses have been proposed to explain the giant Stokes shift including: (i) phase impurities; (ii) self-trapped exciton; (iii) defect emission. We explore, using first-principles theory and self-consistent Fermi level analysis, the unusual defect chemistry and physics of Cs<sub>4</sub>PbBr<sub>6</sub>. We find a heavily compensated system where the room-temperature carrier concentrations (< 10<sup>9</sup> cm<sup>-3</sup>) are more than one million times lower than the defect concentrations. We show that the low-energy Br-on-Cs antisite results in the formation of a polybromide (Br<sub>3</sub>) species that can exist in a range of charge states. We further demonstrate from excited-state calculations that tribromide moieties are photoresponsive and can contribute to the observed green luminescence. Photoactivity of polyhalide molecules is expected to be present in other halide perovskite-related compounds where they can influence light absorption and emission. <br>

Sign in / Sign up

Export Citation Format

Share Document