Atomistic Origin of Photoluminescence Quenching in Colloidal MoS2 and WS2 Nanoplatelets

Vasp Simulation Data Repository This repository contains the computational results from Density Functional Theory (DFT) simulations using the Vienna Ab initio Simulation Package (VASP) for two-dimensional transition metal dichalcogenide (TMD) materials NPLs: Molybdenum Disulfide (MoS2) and Tungsten Disulfide (WS2). 1. Directory Structure Overview The data is organized hierarchically by Material and then by Size of the simulated system (cluster size or dimension, as defined in the main paper). . ├── MoS2/ │ ├── 0.9/ │ │ ├── POSCAR # Initial structure │ │ ├── CONTCAR # Relaxed structure │ │ ├── INCAR # VASP input parameters │ │ ├── OUTCAR # Optimization log │ │ ├── POTCAR # Pseudopotential data │ │ ├── PROCAR # Inverse Participation Ratio (IPR) data and core-edge contributions │ │ ├── vasprun.xml # Density of States (DOS) data │ │ ├── ACF.dat # Bader Charges data │ │ └── TDM.dat # Transition Dipole Moments (TDM) data │ ├── 1.5/ │ └── 2.1/ └── WS2/ ├── 0.9/ ├── 1.5/ └── 2.1/ 2. File and Data Descriptions The following table details the purpose and content of each file found within the size-specific folders (e.g., MoS2/0.9/): ==> POSCAR VASP initial file with crystal structure, lattice vectors, and atomic positions before relaxation. ==> CONTCAR VASP final, fully relaxed crystal structure, lattice vectors, and atomic positions after geometric optimization. (Figure 3a main) ==> INCAR VASP input control file, contains the parameters and flags controlling the VASP run (e.g., electronic convergence criteria, functional choice, k-point sampling). ==> OUTCAR VASP primary log file containing the entire output of the simulation, including total energy, forces, steps taken, and convergence history. (Figure 3b main) ==> POTCAR VASP potential file with the pseudopotential (PAW) data for all atomic species present in the system. ==> PROCAR Projected output, contains orbital- and atom-projected band structure data, used to calculate the Inverse Participation Ratio (IPR) to quantify wave-function localization as well as core-edge contributions. (Figure 3b, 4 main) ==> vasprun.xml VASP standard XML output, comprehensive XML file containing all input and output data in a structured format, commonly parsed to extract Density of States (DOS) and other information. (Figure 3e main) ==> ACF.dat Bader charge analysis with output from the Bader charge analysis utility, providing the charge allocated to each atom (Bader volume) and used for calculating Bader Charges. (Figure 3d main) ==>TDM.dat Transition Dipole Moments file with data related to the transition matrix elements between electronic states, used to calculate Transition Dipole Moments (TDM) for optical properties. (Figure 5 main)