Within the perovskite solar cells (PSCs), different kinds of dopants for the 2,2 \(^\prime\) ,7,7 \(^\prime\) -tetrakis(N,N-di-p-methoxy-phenylamine)-9,9’-spirobi-fluorene (spiro-OMeTAD) into the hole transport layer have been used, having the purpose of improving the conductivity of holes. Sc \(_3\) N@C \(_{80}\) nonionic dopant decreases moisture problems, improves conductivity, achieves device stability and elevates the power conversion efficiency (PCE) to 20.77%. Thus, since the C \(_{80}\) -I \(_h\) clusterfullerene yielded promising results, we undertook the task of exploring other C \(_{80}\) -I \(_h\) clusterfullerene dopants to evaluate their performance, with the goal of enhancing the PCE. Theoretical calculations of ionization potentials, electron affinities and energy level alignment indicate that these dopants improve charge separation and hole transport by aligning favorably with the energy levels of the perovskite. Additionally, Marcus theory is used to assess hole mobility, with most of the nitride clusterfullerenes (NCFs) showing high transfer integrals and low reorganization energies, leading to better hole mobility compared to pristine spiro-OMeTAD. Overall, the results demonstrate that Sc \(_3\) N@C \(_{80}\) , and Y-based NCFs are promising dopants for improving the efficiency and stability of PSCs by enhancing hole mobility and reducing recombination.
