Crystal Growth Phenomena in Polycrystalline (Cu)ZnTe/CdTe/CdS Via Molecular Dynamics

R Aguirre and JJ Chavez and XW Zhou and D Zubia, 2017 IEEE 44TH PHOTOVOLTAIC SPECIALIST CONFERENCE (PVSC), 2419-2422 (2017).

Molecular Dynamics (MD) simulations were applied to study the crystal growth phenomena in polycrystalline (Cu)ZnTe/CdTe/CdS heterostructures. Our results show that polycrystallinity, polytypism and Cu clustering are accurately predicted. The resulted films are zinc blende structure preferentially. The CdTe/CdS interface exhibits a high degree of disorder compared to the (Cu)ZnTe/CdTe interface. Stoichiometry plays an important role for the formation of Cu clusters and diffusion of Zn and Cu into the CdTe substrate. Dislocation motion is captured and analyzed.

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