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Tuning the optoelectronic and magnetic properties of Penta-PtN2 nanoribbons via edge engineering and defects

Le Thi Thuy My, Pham Thi Bich Thao, Nguyen Hai Dang, Nguyen Thanh Tien

Abstract

In this study, we investigate aspects including the structural, electronic, optical, and magnetic properties of the PtN\$\_\{2\}\$ nanoribbons.

Tuning the optoelectronic and magnetic properties of Penta-PtN2 nanoribbons via edge engineering and defects

Abstract

In this study, we investigate aspects including the structural, electronic, optical, and magnetic properties of the PtN\ nanoribbons.
Paper Structure (7 sections, 4 equations, 10 figures, 2 tables)

This paper contains 7 sections, 4 equations, 10 figures, 2 tables.

Table of Contents

  1. Introduction
  2. Computational details
  3. Results and discussions
  4. Structural properties
  5. Electronic and optical properties
  6. Defect structure
  7. Conclusions

Figures (10)

  • Figure 1: Top-view model of the p-PtN$_2$NRs with 20 optimal configurations for four edge types. The white, blue, and orange balls represent Pt, N and H atoms, respectively.
  • Figure 2: Formation energy plotted as a function of the nanoribbon width for the four edge types of p-PtN$_2$NRs.
  • Figure 3: Spin-splitting band structure and atom-projected density of states (PDOS) for the AA and SS edge shapes of the p-PtN$_2$NRs with differrent widths.
  • Figure 4: Spin-splitting band structure and atom-projected density of states (PDOS) for the ZA and ZZ edge shapes of the p-PtN$_2$NRs with different widths.
  • Figure 5: Spatial spin density distributions of p-PtN$_2$NRs, whereas pink and cyan isosurfaces represent for the spin up and spin down density distributions, respectively.
  • ...and 5 more figures