Abstract
DFT study of how silicon surface roughness depends on crystal cut orientation, using Quantum ESPRESSO for plane-wave pseudopotential calculations and XCrysDen + Prusa Slicer for 3D visualization. Unit-cell models for (100), (110), and (111) surfaces are relaxed to minimum-energy configurations, and simulated profiles are compared against lab profilometry. I led a 4-researcher team end-to-end, from Hamiltonian setup to final report.
Methods
- · Plane-wave DFT with Quantum ESPRESSO pseudopotentials
- · Unit-cell construction for Si(100), Si(110), Si(111) surfaces
- · Relaxation to minimum-energy configurations
- · Visualization via XCrysDen and 3D printing with Prusa Slicer
- · Comparison against lab profilometry traces
My role
I led a team of four researchers at ASDRP. Responsibilities included Hamiltonian setup, running and debugging Quantum ESPRESSO jobs, writing up results, and coordinating the lab-comparison workflow.
The full report and underlying data are subject to intellectual-property restrictions from the sponsoring program and are not publicly distributable. Methods, system setup, and headline findings are summarized above; specific numerical results, unit-cell parameters, and profilometry traces remain under IP protection. For academic or collaborative discussion, please reach out directly.