Tailoring electronic and optoelectronic properties of 2D-SiC via defects and doping: a first-principles study toward efficient white light-emitting diodes

Procedure for Using Data and Code in Quantum ESPRESSO (2D-SiC) 1. Install and Set Up Quantum ESPRESSOUse the Quantum ESPRESSO software package on a Linux operating system for all simulations. 2. Prepare PseudopotentialsCreate or download pseudopotential (.UPF) files for the following elements:- Silicon (Si)- Carbon (C) 3. Self-Consistent Field (SCF) CalculationRun the SCF input file to calculate the ground-state charge density: pw.x < SiC.scf.in > SiC.scf.out 4. Non-Self-Consistent Field (NSCF) CalculationRun the NSCF input file using the converged SCF data: pw.x < SiC.nscf.in > SiC.nscf.out 5. Band Structure CalculationRun the band structure calculation: bands.x < SiC.bands.in > SiC.bands.outPlot the band structure using plotband.x and visualize with xmgrace: plotband.x 6. Projected Density of States (PDOS) CalculationRun the PDOS calculation using the projected wavefunction analysis: projwfc.x < SiC.pdos.in > SiC.pdos.out 7. Dielectric Function Calculation (ε)Run the dielectric function calculation: epsilon.x < SiC.eps.in > SiC.eps.out 8. Joint Density of States (JDOS) CalculationRun the JDOS calculation: epsilon.x < SiC.jdos.in > SiC.jdos.out