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

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 def...

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Bibliographic Details
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
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp04322f