Raman tensor of zinc-phosphide (Zn3P2): from polarization measurements to simulation of Raman spectra

文献信息

发布日期 2021-11-24

DOI 10.1039/D1CP04322F

影响因子 3.676

作者

Mischa Flór, Elias Z. Stutz, Santhanu P. Ramanandan, Mahdi Zamani, Rajrupa Paul, Jean-Baptiste Leran, Alexander P. Litvinchuk, Mirjana Dimitrievska

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摘要

Zinc phosphide (Zn3P2) 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 Zn3P2, 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 Zn3P2 thin films to obtain the Raman tensor of Zn3P2. 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 Zn3P2 for various polarization configurations, providing a platform for future characterization of the defects in this material.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.