Electronic and optical properties of g-C3N4/MoS2 modulated via biaxial strain and external electric field
Description
DFT calculation data for strained two-dimensional materials under external electric fields. Data include: 1. Primitive unit cell structure (unstrained, zero electric field) 2. Relaxed structure under 0.2% strain 3. Relaxed structure under 0.2 V/Å electric field 4. Relaxed structure under 0.8% strain + 0.2 V/Å electric field All calculation parameters and key results are also provided for reproducibility. These data support the results and figures presented in the manuscript submitted to Computational Materials Science.
Files
Steps to reproduce
The DFT calculations were performed to investigate the structural and electronic properties of the material under external strain and electric field. The following cases are included in this dataset: 1. Primitive structure (unstrained, zero electric field) 2. Structure under 0.2% biaxial strain 3. Structure under 0.2 V/Å external electric field 4. Structure under 0.8% biaxial strain + 0.2 V/Å external electric field All structures were fully relaxed until the atomic forces and total energy converged to the required criteria. The detailed calculation parameters ( k-point mesh, strain and electric field configurations) are provided to ensure full reproducibility.