Einstein International Journal Organization(EIJO)

Abstract

The transition from bulk semiconductors to nanocrystalline regimes introduces profound structural complexities, including lattice expansion, symmetry breaking, and significant microstrain. Traditional peak-profile analysis often fails to decouple these intrinsic material properties from instrumental artifacts. This review critically evaluates the Rietveld refinement method as a holistic approach for the structural characterization of semiconductor nanocrystals (NCs). We provide a rigorous mathematical treatment of the whole-powder-pattern-fitting (WPPF) algorithm, focusing on the convolution of Lorentzian and Gaussian functions to model size and strain effects. Furthermore, we examine the influence of cation distribution, vacancy ordering, and stacking faults in diverse systems including II-VI, III-V, and the emerging metal-halide perovskites. By synthesizing recent advancements in software capabilities and synchrotron-based high-resolution diffraction, this article serves as a definitive guide for achieving sub-angstrom structural precision in nanomaterials research.

Keywords: Rietveld Refinement, Semiconductor Nanocrystals, Microstrain, Diffraction Modeling, Structural Metrology.

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