Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics

Aguirre, Rodolfo; Chavez, Jose J.; Li, Jiaojiao; Zhou, Xiaowang; Almeida, Sergio F.; Wolden, Colin A.; Zubía, David

doi:10.1109/jphotov.2017.2782565

Cited by 6 publications

(2 citation statements)

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“…This potential is chosen because it both captures accurately the experimental atomic volumes, cohesive energies, and elastic properties of CdTe [12], and predicts the crystalline growth of II-VI compounds correctly [13]. Since the potential has been widely used to study grain structures in CdTe/CdS systems [3,13,14,15,16], knowledge of GB mobilities using the same potential has an additional advantage for comparing to previous studies.…”

Section: Methodsmentioning

confidence: 99%

“…Recently, we demonstrated that molecular dynamics (MD) simulations of vapor deposition could mimic the formation of polycrystalline CdS films on amorphous CdS substrates without any prior assumptions [3]. Despite similar grain morphologies to experimental observations, the predicted grain sizes are much smaller [4] due to the short MD time and length scales.…”

Section: Introductionmentioning

confidence: 98%

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Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe

et al. 2019

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Molecular dynamics (MD) simulations have been applied to study mobilities of Σ3, Σ7 and Σ11 grain boundaries in CdTe. First, an existing MD approach to drive the motion of grain boundaries in face-centered-cubic and body-centered-cubic crystals was generalized for arbitrary crystals. MD simulations were next performed to calculate grain boundary velocities in CdTe crystals at different temperatures, driving forces, and grain boundary terminations. Here a grain boundary is said to be Te-terminated if its migration encounters sequentially C d · T e − C d · T e … planes, where “·” and “−” represent short and long spacing respectively. Likewise, a grain boundary is said to be Cd-terminated if its migration encounters sequentially T e · C d − T e · C d … planes. Grain boundary mobility laws, suitable for engineering time and length scales, were then obtained by fitting the MD results to Arrhenius equation. These studies indicated that the Σ3 grain boundary has significantly lower mobility than the Σ7 and Σ11 grain boundaries. The Σ7 Te-terminated grain boundary has lower mobility than the Σ7 Cd-terminated grain boundary, and that the Σ11 Cd-terminated grain boundary has lower mobility than the Σ11 Te-terminated grain boundary.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe

et al. 2019

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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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