LAUSR

Abstract Hybrid organic–inorganic lead perovskites have gained extensive interest across the globe due to their exceptional photovoltaic performance, low-cost and easy fabrication technique. Long-term stability and toxicity of lead are the major hurdles in commercialization of perovskite solar cells. Among the efforts made forward to resolve these issues, partial substitution of lead by other promising metal cations has become immensely attractive in the recent years. Thus, with this motive, we have investigated the structural, electronic, optical and elastic properties of the lead perovskite halide with Zn doping at various atomic concentrations using density functional theory (DFT). Throughout the work, generalized gradient approximation was employed as the exchange-correlation functional within the framework of DFT. Structural effects such as lattice constants, bond length and bonding angles are well-estimated and discussed. Formability of the perovskite lattice are predicted using Goldschmidt’s criteria and also through calculation of formation enthalpy. Role of Zn2+ in tuning the electronic properties is well discussed from the calculated band structures. Partial and total density of states are determined for all the doped perovskite structures and studied. Carrier effective masses are calculated which demonstrated an increase in their values with increase in Zn concentration. Moreover, elastic constants of the Zn-doped perovskites are evaluated for the first time to predict mechanical stability. All other mechanical properties such as elastic moduli, Pugh and Poisson’s ratios, elastic anisotropy and axial compressibilities are predicted successfully. Taking the computed ab-initio properties, absorber layer efficiencies for the studied perovskite series are calculated using SLME method.