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This theoretical study continues our previous work on the properties of Fe-doped hexagonal boron nitride (h-BN) [1]. In the first part of our research, the structural and thermoelectric properties were examined following Fe atoms incorporation. The present investigation aims to confirm the stability of the newly obtained materials and to explore their potential as a dopant for oxide nanomaterials sensitive layers in order to minimize their operating temperature in the field of harmful gas detection, as well as their suitability for biomedical applications through the optimization of vibrational (IR and Raman) properties. The calculations were performed at the level of Self-Consistent Field Linear Combination Atomic Orbitals (SCF-LCAO-DFT) approach with the Becke, 3-parameters, Lee-Yang-Parr (B3LYP) functional, implemented in the CRYSTAL17 code. The h-BN nanotubes were generated from a two-dimensional hexagonal BN sheet, The resulting nanotubes exhibit semiconducting behavior, and the analysis of the IR and Raman spectra revealed the active vibrational modes of (9,0) boron nitride nanotubes. These results are supported by the vibrational mode analysis of both the primitive and (2×1×1) supercells.
Keywords: BNNT, DFT, Raman, IR, CRYSTAL CODE© This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.