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. 2024 Jul 1;14(1):15030.
doi: 10.1038/s41598-024-65980-8.

Study on the Infrared and Raman spectra of Ti3AlB2, Zr3AlB2, Hf3AlB2, and Ta3AlB2 by first-principles calculations

Shengzhao Wang  1   2 , Lanli Chen  3   4 , Haoshan Hao  4 , Chong Qiao  3   4 , Jinfan Song  3   4 , Chaojun Cui  5 , Bin Liu  3
Affiliations

Study on the Infrared and Raman spectra of Ti3AlB2, Zr3AlB2, Hf3AlB2, and Ta3AlB2 by first-principles calculations

Shengzhao Wang et al. Sci Rep. .

Abstract

In this paper, the crystal geometry, electronic structure, lattice vibration, Infrared and Raman spectra of ternary layered borides M3AlB2 (M = Ti, Zr, Hf, Ta) are studied by using first principles calculation method based on the density functional theory. The electronic structure of M3AlB2 indicates that they are all electrical conductors, and the d orbitals of Ti, Zr, Hf, and Ta occupy most of the bottom of the conduction band and most of the top of the valence band. Al and B have lower contributions near their Fermi level. The lightweight and stronger chemical bonds of atom B are important factors that correspond to higher levels of peak positions in the Infrared and Raman spectra. However, the vibration frequencies, phonon density of states, and peak positions of Infrared and Raman spectra are significantly lower because of heavier masses and weaker chemical bonds for M and Al atoms. And, there are 6 Infrared active modes A2u and E1u, and 7 Raman active modes, namely A1g, E2g, and E1g corresponding to different vibration frequencies in M3AlB2. Furthermore, the Infrared and Raman spectra of M3AlB2 were obtained respectively, which intuitively provided a reliable Infrared and Raman vibration position and intensity theoretical basis for the experimental study.

Keywords: First-principles; Infrared spectra; MAB phase; Raman spectra.

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Conflict of interest statement

The authors declare no competing interests.

Figures

Figure 1
Figure 1
Schematic graphs of M3AlB2 crystal structure.
Figure 2
Figure 2
Projected band structures and density of states for Ti3AlB2 (a), Zr3AlB2 (b), Hf3AlB2 (c), Ta3AlB2 (d).
Figure 3
Figure 3
Orbital-weighted band structures and projected density of states of Ti3AlB2 (a), Zr3AlB2 (b), Hf3AlB2 (c), and Ta3AlB2 (d).
Figure 4
Figure 4
Phonon dispersion of Ti3AlB2 (a), Zr3AlB2 (b), Hf3AlB2 (c), Ta3AlB2 (d).
Figure 5
Figure 5
Phonon density of states of Ti3AlB2 (a), Zr3AlB2 (b), Hf3AlB2 (c), and Ta3AlB2 (d).
Figure 6
Figure 6
Atom vibration diagram (a) (‘I’ represents Infrared activity, ‘R’ represents Raman activity), Infrared and Raman spectra of Ti3AlB2 (b and c).
Figure 7
Figure 7
Atom vibration diagram (a), Infrared and Raman spectra of Zr3AlB2 (b and c).
Figure 8
Figure 8
Atom vibration diagram (a), Infrared and Raman spectra of Hf3AlB2 (b and c).
Figure 9
Figure 9
Atom vibration diagram (a), Infrared and Raman spectra of Ta3AlB2 (b and c).
See this image and copyright information in PMC

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