CVD Diamond as a Semiconductor Platform: First-Principles Models for NV-Centre Quantum Devices, n-Type Doping, and Thermal Boundary Resistance

Diamond synthesised by chemical vapour deposition (CVD) has re-emergedas a compelling semiconductor platform owing to its extreme bandgap (5.47 eV), unrivalled intrinsic thermal conductivity (2200W m−1 K−1for single-crystal material), critical electric field (10 MV cm−1), and host properties for nitrogen-vacancy (NV) spinqubits. This manuscript presents complete, first-principles-grounded analytical modelsfor three application domains: (i) spin-qubit coherence and sensitivity of NV centresacross 4–600 K and under variable nitrogen density; (ii) thermal ionisation of donors(N, P, S, Li) with full quadratic charge-neutrality solution and Brooks–Herring electronmobility; and (iii) thermal boundary resistance (TBR) at diamond heterojunctions, incorporating the acoustic mismatch model (AMM), diffuse mismatch model (DMM), anda calibrated hybrid framework validated against recent time-domain thermoreflectance(TDTR) data for diamond–GaN, diamond–SiC, diamond–Si, and diamond–Cu interfaces.All models are cross-referenced to experimental literature from 2014 to 2025 and implemented as open Python modules suitable for device simulation workflows.