Data for: Concentration-dependent effects of transition metal hyperdoping on β-Ga2O3 structural, electronic and optical properties

This dataset provides comprehensive computational data from density functional theory (DFT) investigations on transition metal (Cu, Ag, Au) hyperdoping in β-Ga2O3 with concentrations ranging from 1.25 at% to 6.25 at%. The data were generated using the Vienna Ab initio Simulation Package (VASP, version 5.4.4) with the PBE functional and modified Becke-Johnson (MBJ) potential. The dataset is organized into the following categories:
1.Structural data: Initial and relaxed atomic configurations for pristine and doped β-Ga2O3 supercells (2×2×2 expansion), provided in POSCAR and CIF formats.
2.Formation energies: Calculated formation energies under O-rich and Ga-rich conditions for all doping concentrations and elements, summarized in CSV tables.
3.Electronic properties: Total and projected density of states (DOS) raw data (DOSCAR files) and processed plotting data, enabling analysis of impurity states and band gap modifications.
4.Optical properties: Frequency-dependent dielectric functions and derived absorption coefficients, covering the UV–visible spectral range.
5.Structural stability validation: Contains relaxed atomic coordinates for 8 at% doped supercells, including detailed bond length analysis (TM-O bond lengths for Cu: ~2.06 Å; Ag: ~2.23 Å; Au: ~2.27 Å) and coordination environment data. Includes phonon dispersion spectra (Figure 2) for all doped systems demonstrating dynamical stability through absence of imaginary frequencies. Raw phonon calculation outputs and processed dispersion data are provided.
6.Charge redistribution analysis: Includes Electron Localization Function (ELF) data for pristine and doped systems (1.25–6.25 at%), enabling visualization of electron localization around dopants and oxygen atoms. Provides charge density difference maps (Δρ) calculated via Δρ = ρ(doped) - ρ(Ga₂O₃) - ρ(M) for Cu/Ag/Au doped systems. Includes complete Bader charge analysis results (Tables 4-7) quantifying charge transfer (ΔQ) with trend Cu > Ag ≈ Au, supporting acceptor state formation mechanism.
7.Optical bandgap data: Contains extracted optical bandgap values along Z-direction for all doping concentrations (1.25–6.25 at%) of Cu, Ag, and Au systems (Cu: 0.30 eV at 6.25 at%; Ag: 0.24 eV at 6.25 at%; Au: 0.55 eV at 6.25 at%). Includes raw absorption coefficient data used for bandgap determination and verification data confirming intermediate band formation (Fermi level position, discrete impurity states in DOS, carrier concentration estimates below metallization threshold).
8.Validation datasets: Includes comparative data verifying no secondary phase formation (coordination number analysis ruling out Ag₂O, Au₂O₃, CuO phases; TM-O bond length distribution analysis confirming host lattice characteristics). Provides benchmark data for pristine β-Ga₂O₃ (Ga-O bond lengths: 1.85 Å for Ga(I), 2.03 Å for Ga(II)) for reference.