2018
DOI: 10.1021/acsami.7b19501
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Grain Boundaries Softening Thermoelectric Oxide BiCuSeO

Abstract: Engineering grain boundaries (GBs) are effective in tuning the thermoelectric (TE) properties of TE materials, but the role of GB on mechanical properties, which is important for their commercial applications, remains unexplored. In this paper, we apply ab initio method to examine the ideal shear strength and failure mechanism of GBs in TE oxide BiCuSeO. We find that the ideal shear strength of the GB is much lower than that of the ideal single crystal. The atomic rearrangements accommodating the lattice and n… Show more

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Cited by 10 publications
(10 citation statements)
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“…Crystal structures of layered bismuth oxyselenide a) BiCuSeO; b) Bi 2 O 2 Se. Adapted with permission . Copyright 2018, American Cehmical Society.…”
Section: Structures and Properties Of Layered Thermoelectric Materialsmentioning
confidence: 99%
See 1 more Smart Citation
“…Crystal structures of layered bismuth oxyselenide a) BiCuSeO; b) Bi 2 O 2 Se. Adapted with permission . Copyright 2018, American Cehmical Society.…”
Section: Structures and Properties Of Layered Thermoelectric Materialsmentioning
confidence: 99%
“…The highest ZT value was achieved with Ba and Ni dual‐doped sample Bi 0.875 Ba 0.125 Cu 0.85 Ni 0.15 SeO. [27a] In a recent simulation work of BiCuSeO, Li et al proposed that by examining the ideal shear strength and failure mechanism, grain boundary engineering can offer another pathway to strengthen the mechanical properties of polycrystalline BiCuSeO materials for commercial applications . As for its n‐type counterpart Ge‐doped Bi 2 O 2 Se, point substitutional defects in Bi sublattice and oxygen vacancies can generate extra electrons, and degenerations was found in both electrical conductivity and Seebeck coefficient.…”
Section: Structures and Properties Of Layered Thermoelectric Materialsmentioning
confidence: 99%
“…In addition, lowering the κ can also be a breakthrough to obtain high zT . The transmission of phonons could be suppressed through introducing appropriate dislocations, nanoprecipitates, , point defects, and grain boundaries. , Currently, the synergistic adjustment of the phonon and electron transport properties could considerably improve the TE performance …”
Section: Introductionmentioning
confidence: 99%
“…Among them, p‐ type BiCuSeO and n‐ type Bi 2 O 2 Se have received extensive attention because of their low thermal conductivities. [ 10–14 ] BiCuSeO exhibits a 2D layered structure and can be viewed as alternate stacks of the insulating [Bi 2 O 2 ] 2+ layers and the conductive [Cu 2 Se 2 ] 2− layers. [ 15,16 ] In addition to the phonon scattering caused by layered structure, the anharmonicity of Bi 3+ lone pair [ 17 ] and the local vibration of Cu + [ 18 ] jointly lead to the low thermal conductivity in BiCuSeO.…”
Section: Introductionmentioning
confidence: 99%