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arXiv · 2409.01671

Boron Isotope Effects on Raman Scattering in Bulk BN, BP, and BAs: A Density-Functional Theory Study

Nima Ghafari Cherati·I. Abdolhosseini Sarsari·Arsalan Hashemi·Tapio Ala-Nissila
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Abstract

For many materials, Raman spectra are intricately structured and provide valuable information about compositional stoichiometry and crystal quality. Here we use density-functional theory calculations, mass approximation, and the Raman intensity weighted $\Gamma$-point density of state approach to analyze Raman scattering and vibrational modes in zincblende, wurtzite, and hexagonal BX (X = N, P, and As) structures. The influence of crystal structure and boron isotope disorder on Raman line shapes is examined. Our results demonstrate that long-range Coulomb interactions significantly influence the evolution of Raman spectra in cubic and wurtzite BN compounds. With the evolution of the compositional rate from $^{11}$B to $^{10}$B, a shift toward higher frequencies, as well as the maximum broadening and asymmetry of the Raman peaks, is expected around the 1:1 ratio. The calculated results are in excellent agreement with the available experimental data. This study serves as a guide for understanding how crystal symmetry and isotope disorder affect phonons in BX compounds, which are relevant to quantum single-photon emitters, heat management, and crystal quality assessments.

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Nima Ghafari Cherati, I. Abdolhosseini Sarsari, Arsalan Hashemi, Tapio Ala-Nissila. 2024-09-03. Boron Isotope Effects on Raman Scattering in Bulk BN, BP, and BAs: A Density-Functional Theory Study. https://arxiv.org/abs/2409.01671

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