Dopant-dopant and dopant-vacancy complexes in diamond can be exploited for the development of quantum computers, single-photon emitters, high-precision magnetic field sensing, and nanophotonic devices. While some dopant-vacancy complexes such as nitrogen- and silicon-vacancy centers are well studied, studies of other dopant and/or vacancy clusters are focused mainly on defect detection, with minimal investigation into their electronic features or how to tune their electronic and optical properties for specific applications. To this aim, we perform a thorough analysis of the coupled structural and electronic features of different dopant-dopant and dopant-vacancy cluster defects in diamond by means of first-principles calculations. We find that doping with -type (-type) dopant does not always lead to the creation of -type (-type) diamond structures, depending on the kind of cluster defect. We also identify the quantum mechanical descriptors that are most suitable to tune the electronic band gap about the Fermi level for each defect type. Finally, we propose how to choose suitable dopant atomic types, concentrations, and geometric environments to fabricate diamond-based materials for several technological applications such as electrodes, transparent conductive materials, intermediate-band photovoltaics, and multicolor emitters, among others.