First-principles electronic structure and scattering-resolved carrier transport data for CaSnN2 polymorphs

Abstract

This dataset accompanies the research manuscript entitled "Disentangling piezoelectric scattering and directional carrier transport in CaSnN2 polymorphs", prepared for submission to Computational Materials Science. The dataset contains first-principles electronic-structure, lattice-response, and scattering-resolved charge-transport data for two CaSnN2 polymorphs: centrosymmetric R-3m (space group 166) and polar Pna21 (space group 33). Density functional theory (DFT) calculations were performed using VASP 6.4.3 with the PBEsol exchange-correlation functional. Electronic structures, dielectric and elastic responses, piezoelectric tensors, and deformation potentials were used to parameterize carrier-transport calculations with AMSET 0.5.1. Dataset contents Relaxed crystal structures in POSCAR format. A processed transport dataset covering 100 combinations of polymorph, carrier type, temperature, and carrier concentration. Electron and hole mobilities calculated over 200–600 K and carrier concentrations from 10^16 to 10^20 cm^-3. Scattering-resolved transport data for acoustic deformation potential (ADP), polar optical phonon (POP), and piezoelectric (PIE) mechanisms. Controlled PIE-on/PIE-off transport calculations for polar Pna21 CaSnN2. Direction-dependent mobility tensors and temperature-dependent hole-transport anisotropy. Dielectric, elastic, and piezoelectric response data. Supporting electronic-band-curvature analysis, including spin-orbit coupling (SOC) results and comparison with published quasiparticle effective masses. Machine-readable CSV files, representative AMSET inputs and outputs, Python analysis scripts, and SHA-256 checksums for data-integrity verification. Key findings At 300 K and a carrier concentration of 10^18 cm^-3, the calculated electron and hole mobilities are 246.99 and 35.51 cm^2/(V s) for R-3m, compared with 78.50 and 4.38 cm^2/(V s) for Pna21. Disabling piezoelectric scattering in Pna21 increases the corresponding mobilities to 168.40 and 11.66 cm^2/(V s). These results demonstrate that symmetry-allowed piezoelectric scattering contributes substantially to carrier-mobility limitations, while differences in electronic dispersion and other lattice-response properties remain important. The polar Pna21 phase also exhibits persistent directional hole-transport anisotropy at elevated temperatures. Scope and limitations The dataset represents bulk lattice-scattering-limited transport within the specified computational model. Ionized impurities, structural disorder, grain boundaries, interfaces, and free-carrier screening are not explicitly included. The results should not be interpreted as experimentally measured Hall mobilities or predictions of device efficiency. The deposited files support numerical verification, figure reproduction, and further computational investigations of structure-dependent charge transport in ternary nitride semiconductors. Large wavefunction files and extensive computational logs are not included. Creator: Amantay DalbanbayAffiliation: Department of Chemical Processes and Industrial Ecology, Satbayev University, Almaty, Kazakhstan.