Electronic and optical properties of g-C3N4/MoS2 modulated via biaxial strain and external electric field

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.