In the present study, the electronic structure and optical properties of P-2B co-doped diamond have been analyzed using first-principles calculations based on HSE06 generalized functions. Of the 15 complexes that we considered, the five most stable structures—BCPCB system, PCCBCB system, PCBCCB system, PCBBCB system, and PBCB system were identified and studied, and the bandgap was found to reduce from 5.496 eV of intrinsic diamond to 3.610, 3.210, 3.210, 3.210, and 3.250 eV, respectively. Notably, the BCPCB-doped system exhibited significant changes in optical properties: the static dielectric constant increased from 4.18 to over 45, the real part of the conductivity showed a new peak at 2.0 eV (11) with a red-shifted spectrum, the light absorption edge was red-shifted, the static refractive index rose from 2 to 25, and a pronounced peak at 2.5 eV (16) was observed. These theoretical studies aim to support experimental research on P-2B doping in diamond to achieve p-type conductivity and enhanced optical properties.
Li et al. (Fri,) studied this question.