This chapter introduces a specialized force constant model designed for black phosphorene, aimed at accurately replicating its vibrational properties as predicted by density functional theory (DFT) calculations. To evaluate the model’s accuracy, we conducted a comparative analysis with experimental Raman spectroscopy data, demonstrating a strong correlation between the theoretical predictions and experimental results. Our findings confirm the group theory predictions regarding the number of Raman-active modes in black phosphorene. Additionally, we investigated the influence of edge type and ribbon width on the vibrational characteristics of phosphorene nanoribbons (PNRs). Notably, as the ribbon width increases, the \(\boldsymbol {A}_{g}^{\mathbf {2}}\) Raman-active mode exhibits significant behavior variations: It shifts to higher frequencies in armchair-edged PNRs and to lower frequencies in zigzag-edged PNRs.

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Raman-Active Modes of Black Phosphorene and Phosphorene Nanoribbons (PNRs)

  • Zakariya Arbaoui,
  • Oussama Boutahir,
  • Rajae El Mrabet,
  • Abdellah El Attar,
  • Abdelhai Rahmani,
  • Mourad Boutahir

摘要

This chapter introduces a specialized force constant model designed for black phosphorene, aimed at accurately replicating its vibrational properties as predicted by density functional theory (DFT) calculations. To evaluate the model’s accuracy, we conducted a comparative analysis with experimental Raman spectroscopy data, demonstrating a strong correlation between the theoretical predictions and experimental results. Our findings confirm the group theory predictions regarding the number of Raman-active modes in black phosphorene. Additionally, we investigated the influence of edge type and ribbon width on the vibrational characteristics of phosphorene nanoribbons (PNRs). Notably, as the ribbon width increases, the \(\boldsymbol {A}_{g}^{\mathbf {2}}\) Raman-active mode exhibits significant behavior variations: It shifts to higher frequencies in armchair-edged PNRs and to lower frequencies in zigzag-edged PNRs.