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Cadmium selenide (CdSe) is an inorganic semiconductor with unique optical andelectronic properties that made it useful in various applications, includingsolar cells, light-emitting diodes, and biofluorescent tagging. In order tosynthesize high-quality crystals and subsequently integrate them into devices,it is crucial to understand the atomic scale crystallization mechanism of CdSe.Unfortunately, such studies are still absent in the literature.To overcome thislimitation, we employed an enhanced sampling-accelerated active learningapproach to construct a deep neural potential with ab initio accuracy forstudying the crystallization of CdSe.Our brute-force molecular dynamicssimulations revealed that a spherical-like nucleus formed spontaneously andstochastically, resulting in a stacking disordered structure where thecompetition between hexagonal wurtzite and cubic zinc blende polymorphs istemperature-dependent. We found that pure hexagonal crystal can only beobtained approximately above 1430 K, which is 35 K below its meltingtemperature. We observed that the solidification dynamics of Cd and Se atomswere distinct due to their different diffusion coefficients. The solidificationprocess was initiated by lower mobile Se atoms forming tetrahedral frameworks,followed by Cd atoms occupying these tetrahedral centers and settling downuntil the third-shell neighbor of Se atoms sited on their lattice positions.Therefore, the medium-range ordering of Se atoms governs the crystallizationprocess of CdSe. Our findings indicate that understanding the complex dynamicalprocess is the key to comprehending the crystallization mechanism of compoundslike CdSe, and can shed lights in the synthesis of high-quality crystals.

Ab initio investigation of the crystallization mechanism of cadmium selenide