Raman tensor of zinc-phosphide (ZnP): from polarization measurements to simulation of Raman spectra

• Published in: Physical chemistry chemical physics : PCCP 2021-12, Vol.24 (1), p.63-72
• Main Authors: Flór, Mischa, Stutz, Elias Z, Ramanandan, Santhanu P, Zamani, Mahdi, Paul, Rajrupa, Leran, Jean-Baptiste, Litvinchuk, Alexander P, Fontcuberta i Morral, Anna, Dimitrievska, Mirjana
• Format: Article
• Language: English
• Subjects: Anisotropy; Chemistry; First principles; Inelastic scattering; Lattice vibration; Luminous intensity; Mathematical analysis; Optimization; Phosphides; Polarization; Raman spectra; Raman spectroscopy; Simulation; Spectrum analysis; Tensors; Thin films; Zinc
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d1cp04322f

Zinc phosphide (Zn 3 P 2 ) is a II-V compound semiconductor with promising photovoltaic and thermoelectric applications. Its complex structure is susceptible to facile defect formation, which plays a key role in further optimization of the material. Raman spectroscopy can be effectively used for defect characterization. However, the Raman tensor of Zn 3 P 2 , which determines the intensity of Raman peaks and anisotropy of inelastic light scattering, is still unknown. In this paper, we use angle-resolved polarization Raman measurements on stoichiometric monocrystalline Zn 3 P 2 thin films to obtain the Raman tensor of Zn 3 P 2 . This has allowed determination of the Raman tensor elements characteristic for the A 1g , B 1g and B 2g vibrational modes. These results have been compared with the theoretically obtained Raman tensor elements and simulated Raman spectra from the lattice-dynamics calculations using first-principles force constants. Excellent agreement is found between the experimental and simulated Raman spectra of Zn 3 P 2 for various polarization configurations, providing a platform for future characterization of the defects in this material. Raman tensor of zinc phosphide (Zn 3 P 2 ) is determined using angle-resolved polarization Raman measurements and first principles calculations. These results provide a platform for future characterization of the defects in this material.