Raman tensor of zinc-phosphide (Zn3P2): from polarization measurements to simulation of Raman spectra. Issue 1 (1st December 2021)

• Record Type: Journal Article
• 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
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 1(2021)
• Page Start: 63
• Page End: 72
• Publication Date: 2021-12-01
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp04322f
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Raman tensor of zinc phosphide (Zn3 P2 ) 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. Abstract : Zinc phosphide (Zn3 P2 ) 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 Zn3 P2, 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 Zn3 P2 thin films to obtain the Raman tensor of Zn3 P2 . This has allowed determination of the Raman tensor elements characteristic for the A1g, B1g and B2g 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 Zn3 P2 for various polarization configurations, providing a platform for future characterization of the defects in this material.