Bidirectional Band Gap Modulation in ZnO-Based Thin Films Via Cation and Anion-Induced Lattice Engineering
Abstract
Zn₁₋ₓMgₓO and ZnO₁₋ᵧSᵧ thin films were synthesized by ultrasonic spray pyrolysis and investigated to achieve bidirectional band gap engineering in ZnO-based materials. X-ray diffraction confirmed a single-phase wurtzite structure with strong c-axis orientation for all samples. Mg incorporation induced a shift of the (002) peak toward higher angles, indicating lattice contraction, whereas S substitution caused a shift toward lower angles, corresponding to lattice expansion. UV–Vis analysis revealed a systematic blue shift of the band gap with Mg doping (from ~3.26 eV to ~3.33 eV) and a red shift with S incorporation (down to ~3.01 eV). These changes are attributed to lattice deformation and its influence on the electronic structure. Additionally, increased dopant concentration led to reduced crystallite size and increased microstrain and disorder. The results establish a clear correlation between lattice deformation and optical band gap modulation, demonstrating an effective approach for tuning ZnO-based thin films for optoelectronic applications.
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Copyright (c) 2026 Javohir Sh. Khudoykulov, Shavkat U. Yuldashev, Azamat O. Arslanov, Jamoliddin X. Murodov2, Andrey A. Nebesniy, Noiba U. Botirova, Ra’no Sh. Sharipova
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