Understanding the growth of ZnTe nanorods by mechanochemical synthesis: the role of structural defects

Rojas-Chávez, H.; Farías, Rurik; Cruz-Martínez, H.; González-Domínguez, J. L.; Daneu, Nina; Juárez-García, J. M.; Ávila-García, A.; Román-Doval, R.

doi:10.1007/s10854-019-01476-w

Cited by 4 publications

(3 citation statements)

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“…It was elucidated that there is an intrinsic relationship between the morphological evolution and the strain relaxation induced by the reorganization of the crystal structure defects to form twins during the HEM process (see Figure ). This mechanism has been reported to other metal chalcogenides giving way to more complex and well-defined morphologies . However, in this study, the experimental results revealed that the distorted QDs (with accumulated high strain energy within their structures) evolve into asymmetrical decahedra as large as ∼6 nm (see Figures g and ).…”

Section: Resultssupporting

confidence: 75%

“…This mechanism has been reported to other metal chalcogenides giving way to more complex and well-defined morphologies. 37 However, in this study, the experimental results revealed that the distorted QDs (with accumulated high strain energy within their structures) evolve into asymmetrical decahedra as large as ∼6 nm (see Figures 2g and 3).…”

Section: Computational Methodologycontrasting

confidence: 49%

“…The migration of crystal structure defects was achieved by rearranging misorientation and edge dislocations as well as short-range ordered lattices into a more stable structure. According to the literature, from a theoretical and experimental point of view, it has been reported that some face-centered cubic (fcc) materials, in the strained condition, gave way to 5-fold twinned crystal domains. , It is important to consider that twin growth can be favored via a reorganization of the structural defects generated during milling, which in turn is a way to avoid increasing the strain energy in the crystal , (see Figure ). For that reason, the PbTe QD decahedra smaller than 7 nm are stable, as has been reported in the literature …”

Section: Resultsmentioning

confidence: 99%

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Oriented-Attachment- and Defect-Dependent PbTe Quantum Dots Growth: Shape Transformations Supported by Experimental Insights and DFT Calculations

et al. 2021

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High-resolution transmission electron microscopy results reveal that oriented-attachment- and defect-dependent mechanisms rule the size and shape evolution of the monodispersed PbTe quantum dots (QDs). The former is characterized by the growth of quasi-cubic PbTe QDs, which depends on both the geometric constraints imposed by the {200} facets and the defect-free lattice, while the latter one is a defect-dependent mechanism which gives way to the formation of decahedral PbTe QDs (∼6 nm). Experimentally, formaldehyde is an important parameter for the mechanochemical synthesis of monodispersed PbTe QDs, which has not been studied until now. In a theoretical context, Fukui functions reveal that Pb surface atoms are the most reactive sites toward nucleophilic attacks, and the Lowdin charge analysis shows that formaldehyde molecules tend to donate their electron pairs to Pb atoms. Besides, formaldehyde-molecule-on-PbTe adsorption energies (−4.46 to −21.16 kcal mol–1) agree with ligand–surface polar electrostatic interactions. Based on dispersion-corrected density functional theory calculations, PbTe QDs exhibited decahedral and faceted shapes. According to modified Wulff constructions, the decahedral shape is a result of (111) facets (Δγ = −2.79 meV Å–2), whereas the faceted and rounded shapes are due to the interaction of (100), (110), and (111) facets.

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Section: Resultssupporting

confidence: 75%

Section: Computational Methodologycontrasting

confidence: 49%