Design strategy of microbially produced semiconductor maquettes of Cu2Se4SnZn8+ crystal alloy for enhanced harmonic generations

•Novelty in understanding alloys at the nanoscale.•Identification of a potential maquette structure in Zn1–x Bex O alloy system.•Insights into electronic structures and reactivity.•Potential for designing larger structures for modern-day applications. During present study, we have attempted to present few nanosized maquettes of a semiconductor alloy which can be designed under the action of microbes to be utilize for their high-tech applications like their nonlinear optical (NLO) applications. All the designed maquettes are studied for their geometrical, optical, electronic transitions and bonding interactions. It was found that inclusion of late transition metals is more effective in tuning them as NLO switches. Also, the last three maquettes presented both electronegative and electropositive regions to display them as non-sized magnets. Their linear polarizability ( ), first hyper-polarizability (β0) and second order hyperpolarizability (γ0) values were found as: 0.08–11.42 × 10-24, 0.08.71–11.42 × 10-24, 1.42–71.30 × 10-24 esu respectively. These values were significantly higher than the one presented in literature The intention of this investigation was to investigate the NLO properties of Cu2Se4SnZn8+ crystals for future high-tech applications.