All solid-state DFT-D calculations are performed using the Vienna ab initio software package (VASPv5.4.4) . The TPSS functional and D3 dispersion correction are selected due to their good performance in multiple benchmark studies alongside PAW pseudo-potentials. A large energy cutoff of 1000 eV is used with a tight Γ-centred k-point mesh of at most 0.025 × 2π Å-1 reciprocal-distance between each k-point.