Synthesis, crystal growth, electronic properties and optical properties of (IV=Si, Ge)

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Ye, Zhengyang
Bardelli, Stefano
Wu, Kui
Sarkar, Arka
Swindle, Andrew L.
Wang, Jian

Ye, Z., Bardelli, S., Wu, K., Sarkar, A., Swindle, A., & Wang, J. (2021). Synthesis, crystal growth, electronic properties and optical properties of Y6IV2.5S14 (IV=Si, ge). Zeitschrift Fur Anorganische Und Allgemeine Chemie, doi:10.1002/zaac.202100271


Two isostructural ternary acentric sulfides, (1) and (2) were re-investigated to understand the origin of the chemical flexibility of (RE=Y, La−Lu; B=Si, Ge, Sn, Al, Ga; C=monovalent (Ag, Na, Li, etc.), divalent (Mg, Cr, Ni, Zn, etc.), trivalent (Al, In, Ga, etc.), tetravalent (Si, Ge, Sn) and pentavalent (Sb), Ch=S, Se), which consists of ∼444 isostructural compounds. (IV=Si, Ge) were synthesized by a high-temperature salt flux method. The crystal structures of (IV=Si, Ge) are constructed by polyhedra, octahedra, and tetrahedra. The Si1 atom displaces from the center of octahedra with partial occupancy, which can be replaced by various metals, and mainly accounts for the chemical flexibility of the family. The bonding pictures of were studied by electron localization function (ELF) and crystal orbital Hamilton population (COHP) calculations. is evaluated as an indirect semiconductor with a bandgap of 2.4(1) eV measured by UV-Vis. The indirect bandgap of is 1.7(1) eV. (IV=Si, Ge) are not type-I phase-matchable materials. For samples of 47 μm particle size, and own good second harmonic generation (SHG) responses of ∼3.0×AGS and ∼2.8×AGS respectively. and possess high laser damage threshold (LDT) of ∼5.5×AGS and ∼5.2×AGS respectively.

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