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Abstract <p>Zinc oxide (ZnO) is a pivotal wide-bandgap semiconductor for optoelectronic and spintronic applications. This study presents a holistic investigation that synergistically combines first-principles simulations with controlled experimental synthesis to unravel the fundamental and tunable properties of sol-gel derived ZnO nanofilms. On the theoretical front, we employ Density Functional Perturbity Theory (DFPT) within the Quantum ESPRESSO framework to calculate the complete phonon dispersion, density of states, and anisotropic LO-TO splitting of wurtzite ZnO, confirming its dynamical stability and characterizing its vibrational fingerprint. Complementary many-body perturbation theory calculations using the YAMBO code provide insights into excitonic effects within the electronic structure. Experimentally, we systematically explore the influence of precursor molarity (0.2–0.5 mol/L) on the properties of spin-coated ZnO samples. X-ray diffraction reveals improved crystallinity and a potential shift in preferred orientation with increasing concentration. Optical spectroscopy shows a characteristic bandgap (~3.24–3.25 eV) with high visible transparency, while detailed electrical characterization demonstrates that carrier mobility increases significantly with molarity, rising from ~8–10 to ~14–16 cm<sup>2</sup>/V s. Interestingly, electrical resistivity remains stable (~54&#xa0;Ω&#xa0;cm) across the molarity range, suggesting a compensatory balance between mobility and carrier concentration. Magnetoresistance measurements further indicate a face-dependent response that diminishes in more crystalline samples. By directly correlating the theoretically predicted phonon spectra and excitonic features with experimentally observed trends in structure, optics, and charge transport, this work provides a comprehensive micro-to-macro understanding of ZnO. Our findings establish precursor molarity as a critical, tunable synthesis parameter and offer actionable insights for engineering ZnO films with optimized properties for targeted device applications.</p>

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Phonons, Exciton-Polaritons and Molarity-Dependent Properties of ZnO: A Combined First-Principles and Experimental Study

  • 期刊论文

  • 发表日期：

    2026年6月15日

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  • Abdelkader Tab,
  • Benameur Amiri,
  • Mohamed Allami

摘要

Abstract

Zinc oxide (ZnO) is a pivotal wide-bandgap semiconductor for optoelectronic and spintronic applications. This study presents a holistic investigation that synergistically combines first-principles simulations with controlled experimental synthesis to unravel the fundamental and tunable properties of sol-gel derived ZnO nanofilms. On the theoretical front, we employ Density Functional Perturbity Theory (DFPT) within the Quantum ESPRESSO framework to calculate the complete phonon dispersion, density of states, and anisotropic LO-TO splitting of wurtzite ZnO, confirming its dynamical stability and characterizing its vibrational fingerprint. Complementary many-body perturbation theory calculations using the YAMBO code provide insights into excitonic effects within the electronic structure. Experimentally, we systematically explore the influence of precursor molarity (0.2–0.5 mol/L) on the properties of spin-coated ZnO samples. X-ray diffraction reveals improved crystallinity and a potential shift in preferred orientation with increasing concentration. Optical spectroscopy shows a characteristic bandgap (~3.24–3.25 eV) with high visible transparency, while detailed electrical characterization demonstrates that carrier mobility increases significantly with molarity, rising from ~8–10 to ~14–16 cm2/V s. Interestingly, electrical resistivity remains stable (~54 Ω cm) across the molarity range, suggesting a compensatory balance between mobility and carrier concentration. Magnetoresistance measurements further indicate a face-dependent response that diminishes in more crystalline samples. By directly correlating the theoretically predicted phonon spectra and excitonic features with experimentally observed trends in structure, optics, and charge transport, this work provides a comprehensive micro-to-macro understanding of ZnO. Our findings establish precursor molarity as a critical, tunable synthesis parameter and offer actionable insights for engineering ZnO films with optimized properties for targeted device applications.