Quasi-layered Crystal Structure Coupled with Point Defects Leading to Ultralow Lattice Thermal Conductivity in n-Type Cu2.83Bi10Se16

Ye, Zhengyang; Peng, Wanyue; Wang, Fei; Balodhi, Ashiwini; Basnet, Rabindra; Hu, Jin; Zevalkink, Alexandra; Wang, Jian

doi:10.1021/acsaem.1c02154

Cited by 6 publications

(3 citation statements)

References 75 publications

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“…No ELF maxima surfaces surround the Cu atoms and locate between Cu–S interactions, where the ELF isosurfaces are mainly surrounding the S atoms. Our recent study about Cu–Se interactions within Cu 2.83 Bi 10 Se 16 shows comparable results . The COHP calculation confirms the strong bonding nature of Cu–S interactions.…”

Section: Resultssupporting

confidence: 73%

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Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Chen

et al. 2022

Inorg. Chem.

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Seven acentric sulfides Ba6(Cu x Z y )Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) were grown by a high-temperature salt flux method. The crystal structures of the Ba6(Cu x Z y )Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds were determined by single-crystal X-ray diffraction with the aid of solid-state NMR spectroscopy. The Ba6(Cu x Z y )Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi) compounds are isostructural and crystallize in the Ba6Ag4Sn4S16 structure type. The Sn-containing compound exhibits high structural similarity to Ba6(Cu x Z y )Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi) with the presence of an interstitial atomic position partially occupied by Sn atoms. The chemical bonding characteristics of Ba6(Cu2.9Sn0.4)Sn4S16 were understood with electron localization function calculations coupled with crystal orbital Hamilton population calculations. The Ba–S and Cu–S interactions are dominantly ionic, but the Sn–S interactions consist of strong covalent bonding characteristics in Ba6(Cu2.9Sn0.4)Sn4S16. The monovalent Cu atoms, mixed with certain metals with various oxidation states, significantly shift the optical properties of the Ba6(Cu x Z y )Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi) compounds. This results in a good balance between the second-harmonic-generation (SHG) response and laser damage threshold (LDT). Ba6(Cu1.9Zn1.1)Sn4S16 possesses a high SHG response and a high LDT of 2.8 × AGS and 3 × AGS, respectively. A density functional theory calculation revealed that CuS4 and SnS4 tetrahedra significantly contribute to the SHG response in Ba6(Cu2Mg)Sn4S16, which also confirmed that CuS4 tetrahedra are crucial for the stability and optical properties of the Ba6(Cu x Z y )Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds revealed by electronic structure analysis.

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Section: Resultssupporting

confidence: 73%

“…Our recent study about Cu−Se interactions within Cu 2.83 Bi 10 Se 16 shows comparable results. 78 The COHP calculation confirms the strong bonding nature of Cu−S interactions. The −ICOHPs of 2.40 Å Cu−S interactions are 1.477 eV/bond.…”

Section: ■ Results and Discussionmentioning

confidence: 66%

Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Chen

et al. 2022

Inorg. Chem.

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“…The abnormal atomic displacement parameters (ADP) of Si1 may originate from its atomic dynamics, such as atomic splitting within an oversized coordination environment such as Bi in Cu 2.83 Bi 10 Se 16 . [97] Growing large crystals to measure heat capacity and variable temperature single crystal X-ray diffraction are currently ongoing.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Crystal Growth, Electronic Properties and Optical Properties of Y₆IV_2.5S₁₄ (IV=Si, Ge)

Bardelli

et al. 2021

Zeitschrift anorg allge chemie

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Two isostructural ternary acentric sulfides, Y 6 Si 2.5 S 14 (1) and Y 6 Ge 2.5 S 14 (2) were re-investigated to understand the origin of the chemical flexibility of RE 6 B x C y Ch 14 (RE=Y, LaÀ Lu; B=Si, Ge, Sn, Al, Ga; C = monovalent M + (Ag, Na, Li, etc.), divalent M 2 + (Mg, Cr, Ni, Zn, etc.), trivalent M 3 + (Al, In, Ga, etc.), tetravalent M 4 + (Si, Ge, Sn) and pentavalent M 5 + (Sb), Ch=S, Se), which consists of ~444 isostructural compounds. Y 6 IV 2.5 S 14 (IV=Si, Ge) were synthesized by a high-temperature salt flux method. The crystal structures of Y 6 IV 2.5 S 14 (IV=Si, Ge) are constructed by [YS 8 ] polyhedra, [Si1S 6 ] octahedra, and [Si2S 4 ] tetrahedra. The Si1 atom displaces from the center of [Si1S 6 ] octahedra with partial occupancy, which can be replaced by various metals, and mainly accounts for the chemical flexibility of the RE 6 B x C y Ch 14 family. The bonding pictures of Y 6 Si 2.5 S 14 were studied by electron localization function (ELF) and crystal orbital Hamilton population (COHP) calculations. Y 6 Si 2.5 S 14 is evaluated as an indirect semiconductor with a bandgap of 2.4(1) eV measured by UV-Vis. The indirect bandgap of Y 6 Ge 2.5 S 14 is 1.7(1) eV. Y 6 IV 2.5 S 14 (IV=Si, Ge) are not type-I phase-matchable materials. For samples of 47 μm particle size, Y 6 Si 2.5 S 14 and Y 6 Ge 2.5 S 14 own good second harmonic generation (SHG) responses of ~3.0 × AGS and ~2.8 × AGS respectively. Y 6 Si 2.5 S 14 and Y 6 Ge 2.5 S 14 possess high laser damage threshold (LDT) of ~5.5 × AGS and ~5.2 × AGS respectively.

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Phonon engineering significantly reducing thermal conductivity of thermoelectric materials: a review

et al. 2023

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Quasi-layered Crystal Structure Coupled with Point Defects Leading to Ultralow Lattice Thermal Conductivity in n-Type Cu_2.83Bi₁₀Se₁₆

Cited by 6 publications

References 75 publications

Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Synthesis, Crystal Growth, Electronic Properties and Optical Properties of Y₆IV_2.5S₁₄ (IV=Si, Ge)

Phonon engineering significantly reducing thermal conductivity of thermoelectric materials: a review

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Quasi-layered Crystal Structure Coupled with Point Defects Leading to Ultralow Lattice Thermal Conductivity in n-Type Cu2.83Bi10Se16

Cited by 6 publications

References 75 publications

Ba6(CuxZy)Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Ba6(CuxZy)Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Synthesis, Crystal Growth, Electronic Properties and Optical Properties of Y6IV2.5S14 (IV=Si, Ge)

Phonon engineering significantly reducing thermal conductivity of thermoelectric materials: a review

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Quasi-layered Crystal Structure Coupled with Point Defects Leading to Ultralow Lattice Thermal Conductivity in n-Type Cu_2.83Bi₁₀Se₁₆

Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Synthesis, Crystal Growth, Electronic Properties and Optical Properties of Y₆IV_2.5S₁₄ (IV=Si, Ge)