Quantum Confinement Effects in Monolayer Black Phosphorus: Revision of the Nonradiative Recombination Dynamics
This project investigates the nonradiative recombination dynamics in monolayer black phosphorus using a combination of molecular dynamics, time-dependent DFT, and nonadiabatic coupling calculations.
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01_structure_preparation
Files for structure setup, including the original CIF and generated supercell. -
02_md
Molecular dynamics simulations: trajectory generation, initial setup, and structural evolution. -
03_tddft
Time-dependent DFT and hybrid functional calculations. Functionals used: BHandHLYP, B3LYP, PBE0. -
04_nacs
Computation of nonadiabatic couplings in the SD and CI bases. Also includes plotting tools for spectra, energy vs. time, and NAC maps using data from TD-DFT and MD steps. -
05_namd
Nonadiabatic molecular dynamics (NA-MD) simulations using the C++ implementation in Libra.
Each folder include a README.md with:
- A short description of its purpose
- Detailed steps for running the code
- Expected input/output files
Ensure dependencies are met before running simulations (Libra, Python 3.x, etc.).