eng Oriental Scientific Publishing Company Material Science Research India 0973-3469 2026-10-07 23 2 24252 article Harshal Pandurang Borse 1 Neha Prashant Chaware 2 Karankumar Ramnath Sature 3 Sajid Naeem 4 Dhananjay Shivaji Patil 5 Umesh Jagannath Tupe 6 Department of Physics and Research Center, MGV’s MSG Arts, Science and Commerce College, Affiliated to Savitribai Phule Pune University, District Nashik, Malegaon, Maharashtra, India Advanced Materials and Interfaces Lab, Department of Physics, G. T. Patil Arts, Commerce and Science College, Affiliated to Kavayitri Bahinabai Chaudhari North Maharashtra University, Nandurbar, Maharashtra, India Department of Physics, J.E.S., R. G. Bagdia Arts, S. B. Lakhotia Commerce and R. Bezonji Science College, Affiliated to Dr. Babasaheb Ambedkar Marathwada University, Jalna, Maharashtra, India, Department of Applied Sciences, Maulana Mukhtar Ahmad Nadvi Technical Campus, Affiliated to Savitribai Phule Pune University, Malegaon, Maharashtra, India P.G. Department of Zoology G. T. Patil Arts, Commerce and Science College, Affiliated to Kavayitri Bahinabai Chaudhari North Maharashtra University, Nandurbar, Maharashtra, India Department of Electronic Science, Vidya-Amrut Dnyan Pratishthan's Arts, Science and Commerce College, Shirsondi, Tal- Malegaon, Dist: Nashik Affiliated to Savitribai Phule Pune University, Maharashtra, India Herein, we report successful deposition of undoped and cadmium-doped lead sulfide thin films onto silica glass substrates employing the chemical route. XRD analysis confirmed the formation of a cubic rock-salt structure (with (111), (200), and (220) reflections) for all prepared samples. A marginal displacement of the diffraction peaks towards elevated 2θ values was observed after Cd doping, indicating lattice contraction due to the substitution of Pb^²⁺ (1.19 Å) by smaller Cd²⁺ ions (0.97 Å). Williamson–Hall analysis showed the crystallite size decreased from 13.66 nm (pure PbS) to 13.45 nm at 10% Cd doping, accompanied by a rise in microstrain from 1.69 × 10⁻³ to 5.88 × 10⁻³, before increasing to 16.32 nm at 20% Cd doping as the strain relaxed. UV–Vis. spectroscopy revealed enhancement in optical bandgap of 1.6 eV for pure to 2.2 eV and 2.4 eV for Cd-doped PbS thin films (10% and 20%), respectively, demonstrating that Cd doping effectively tunes PbS from a narrow-gap infrared absorber toward gap values more suited to visible-light photovoltaic harvesting. FESEM analysis revealed a uniform, compact surface morphology with doping-dependent grain evolution. EDX analysis confirmed the successful deposition of Cd into the PbS lattice with no detectable impurity phases. Density functional theory calculations executed using Quantum ESPRESSO supported the experimental observations and revealed significant changes in the electronic band structure due to Cd incorporation, with the computed bandgap increasing from 0.46 eV for pure PbS to ~2.0 eV upon Cd substitution (HOMO/LUMO at 7.85/8.21 eV), confirming a direct reconstruction of the band edges rather than mere defect-state formation. The results of this study reveal that incorporating cadmium (Cd) into PbS lattice successfully fine-tunes their properties, which in turn improves their promise for use in photovoltaic applications. https://www.materialsciencejournal.org/vol23no2/structural-optical-and-dft-analysis-of-pure-and-cd-doped-pbs-thin-films-deposited-by-chemical-route/ Cd incorporation Chemical bath synthesis Electronic band structure Energy band gap PbS nanostructured thin films