Dimitrievska Mirjana, Litvinchuk Alexander P, Zakutayev Andriy, Crovetto Andrea
Transport at Nanoscale Interfaces Laboratory, Swiss Federal Laboratories for Material Science and Technology (EMPA), Ueberlandstrasse 129, 8600 Duebendorf, Switzerland.
Texas Center for Superconductivity and Department of Physics, University of Houston, Houston, Texas 77204-5002, United States.
J Phys Chem C Nanomater Interfaces. 2023 May 26;127(22):10649-10654. doi: 10.1021/acs.jpcc.3c02108. eCollection 2023 Jun 8.
Copper diphosphide (CuP) is an emerging binary semiconductor with promising properties for energy conversion and storage applications. While functionality and possible applications of CuP have been studied, there is a curious gap in the investigation of its vibrational properties. In this work, we provide a reference Raman spectrum of CuP, with a complete analysis of all Raman active modes from both experimental and theoretical perspectives. Raman measurements have been performed on polycrystalline CuP thin films with close to stoichiometric composition. Detailed deconvolution of the Raman spectrum with Lorentzian curves has allowed identification of all theoretically predicted Raman active modes (9A and 9B), including their positions and symmetry assignment. Furthermore, calculations of the phonon density of states (PDOS), as well as the phonon dispersions, provide a microscopic understanding of the experimentally observed phonon lines, in addition to the assignment to the specific lattice eigenmodes. We further provide the theoretically predicted positions of the infrared (IR) active modes, along with the simulated IR spectrum from density functional theory (DFT). Overall good agreement is found between the experimental and DFT-calculated Raman spectra of CuP, providing a reference platform for future investigations on this material.
二磷化铜（CuP）是一种新兴的二元半导体，在能量转换和存储应用方面具有良好的性能。虽然已经对CuP的功能和可能的应用进行了研究，但在其振动特性的研究方面存在一个奇怪的空白。在这项工作中，我们提供了CuP的参考拉曼光谱，并从实验和理论角度对所有拉曼活性模式进行了全面分析。我们对化学计量比接近的多晶CuP薄膜进行了拉曼测量。通过用洛伦兹曲线对拉曼光谱进行详细的去卷积，我们能够识别出所有理论预测的拉曼活性模式（9A和9B），包括它们的位置和对称性归属。此外，声子态密度（PDOS）以及声子色散的计算，除了将其归属到特定的晶格本征模式外，还能从微观角度理解实验观察到的声子谱线。我们还提供了理论预测的红外（IR）活性模式的位置，以及基于密度泛函理论（DFT）模拟的红外光谱。在CuP的实验拉曼光谱和DFT计算的拉曼光谱之间总体上发现了良好的一致性，为未来对该材料的研究提供了一个参考平台。
