Dataset of "From Defects to Devices: Design Guidelines for High-Performance Diamond-Based Solar Cells and Single-Dopant Diodes"

As global energy demand increases, there is a growing need for efficient, carbon-free energy harvesting technologies. Intermediate-band (IB) photovoltaics offers a pathway beyond the Shockley–Queisser limit by enabling sub-bandgap absorption. Diamond, with its wide band gap and exceptional transport and thermal properties, provides an attractive platform for such concepts when appropriately defect-engineered. In this context, we investigated two device concepts: (i) intermediate-band photovoltaics based on boron–vacancy–boron (BVB) defects, and (ii) single-dopant-species junctions based on phosphorus-related defects. The considered architectures include a PIN junction composed of boron-doped (P), BVB-based intermediate-band (I), and phosphorus-doped (N) regions, as well as a PN junction formed entirely from phosphorus-based defects, namely phosphorus–vacancy (PV) complexes and substitutional phosphorus. Systems are modelled using density functional theory (DFT) with GW corrections, complemented by Bethe–Salpeter equation (BSE) calculations and electron–phonon coupling where applicable. The dataset provides all input files required to reproduce the ground-state geometries, GW, optical, and transport-related calculations for both absorber and contact regions.