Growth Evolution of Polycrystalline CdTe/CdS with Atomic Scale Resolution via Molecular Dynamics

Abdullah, Sharmin; Aguirre, Rodolfo; Zhou, Xiaowang; Zubía, David

doi:10.1109/pvsc40753.2019.8981286

Cited by 2 publications

(1 citation statement)

References 9 publications

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“…Canonical ensemble (NVT) molecular dynamics was used to simulate the growth of a polycrystalline CdTe/CdS heterostructure [8] starting from a 10 Å thick amorphous substrate of CdS using a Stillinger-Weber (SW) potential [9,10] in the large-scale atomic/molecular massively parallel simulator (LAMMPS) [11]. The simulation cell measured 300 Å and 100 Å in the x-and z-directions while the sample grew in the y-direction.…”

Section: Simulated Growth Of Cdte/cds Polycrystalline Heterostructurementioning

confidence: 99%

A computational approach to analyze grain structures of semiconductor compound films: Case study of CdTe/CdS multilayers

et al. 2022

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Grain structures impact the performance of semiconductor devices. Molecular dynamics has been successfully applied to simulate the growth of semiconductor compounds, reproducing the experimentally observed complex zincblende and wurtzite grains. However, methodologies to characterize the simulated grain structures are still not mature, especially for semiconductors. This limits the usefulness of simulations in material optimization. In this work, the grain tracking algorithm originally developed by Panzarino et al. has been utilized to analyze the CdTe/CdS films obtained from molecular dynamics simulations. This work demonstrates that the parameters obtained from the polyhedral template matching algorithm in OVITO can be used to calculate the orientation of each grain. This provides a variety of useful information such as grain domains, grain orientations, plane indices, and sample texture. Moreover, dynamic analysis of microstructure evolution can be performed to understand grain growth mechanisms and kinetics. There are other useful features that are not included in the current tool such as identification and tracking of point defects (especially vacancies at grain boundaries). Nonetheless, the current approach is useful and our CdTe/CdS results provide input for further computational studies to relate grain structures to physical, chemical, mechanical, and electronic properties.

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Section: Simulated Growth Of Cdte/cds Polycrystalline Heterostructurementioning

confidence: 99%

A computational approach to analyze grain structures of semiconductor compound films: Case study of CdTe/CdS multilayers

et al. 2022

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Exploring poly-crystallization in semiconductors through assumption-less growth simulations: CdTe/CdS case study

Abdullah,

Zhou,

Aguirre

et al. 2024

Journal of Applied Physics

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Crystal growth is a complex process with far-reaching implications for high-performance materials across various fields. Recent advancements in structural analysis methods such as polyhedral template matching, which allows semiconductor-specific analysis, coupled with simulation technology, have enabled the comprehensive study of crystallization dynamics in semiconductors. However, the exploration of polycrystalline semiconductors created with minimal external intervention of the crystallization processes is relatively uncharted in comparison with metals. In this study, we employ molecular dynamics to simulate the growth of polycrystalline CdTe/CdS with the assumptions of classical mechanics, a Stillinger–Weber potential, an amorphous substrate, and common vapor growth conditions to allow the polycrystalline structures to evolve naturally. Post-simulation, we identify and analyze impactful structures and events, comparing them to theory and experiment to gain insight into various modes of crystallization dynamics. Two research questions guided the study: (1) How realistic are assumption-less simulated polycrystalline semiconductor structures? (2) To what extent can the approach provide insight into crystallization? The simulations, performed with minimal external control, yield polycrystalline structures mirroring experimental findings. The analysis reveals key crystallization insights, such as the role of amorphous atoms in the transition from nucleation to grain growth and the transformative impact of single events, such as dislocations, on crystallization dynamics. The method paves the way for reproducing and analyzing realistic polycrystalline semiconductor structures with minimal simulation assumptions across various growth modes.

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Growth Evolution of Polycrystalline CdTe/CdS with Atomic Scale Resolution via Molecular Dynamics

Cited by 2 publications

References 9 publications

A computational approach to analyze grain structures of semiconductor compound films: Case study of CdTe/CdS multilayers

A computational approach to analyze grain structures of semiconductor compound films: Case study of CdTe/CdS multilayers

Exploring poly-crystallization in semiconductors through assumption-less growth simulations: CdTe/CdS case study

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