Presentation Details
| Temperature-Driven Structural Transition in CdTe/CdS Thin Films: A Molecular Dynamics Study Sharmin Abdullah1, Henry Chan2, Orcun Yildiz2. 1George Mason University, Fairfax, VA, USA.2Argonne National Laboratory, Lemont, IL, USA |
Abstract
Molecular dynamics (MD) simulations of CdS and CdTe/CdS thin-film deposition are performed using a reduced domain (100 Å × 500 Å × 100 Å) to enable rapid systematic analysis of CdTe/CdS deposition across 1100–1500 K. Polyhedral template matching (PTM) in OVITO is used to characterize phase, grain structure, and interface behavior. CdS crystallinity increases monotonically (14.2–41.0%), while CdTe peaks at 1200 K (32.1%) and shows ZB/WZ near-parity at 1400 K. Maximum interdiffusion (W = 14.81 Å) occurs at 1400 K, indicating a transition point. Optimal deposition is observed at 1200–1300 K, whereas 1500 K leads to CdTe amorphization.
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