Raman scattering evolution in temperature-induced ferroelectric phase transition of few-layer NbOCl2

NbOCl2 is an emerging layered ferroelectric (FE) material with unique photoelectric properties. However, the phonons and thermal properties of NbOCl2 have remained elusive. Here, we report measurements of Raman and second harmonic generation spectrum of NbOCl2 flakes as a function of temperature (80–500 K). All observed Raman modes exhibit temperature-dependent shift. The first-order temperature coefficients of P1, P2, P3, P4, and P5 modes are 0.001 58, −0.005 21, −0.006 44, −0.012 56, and 0.036 75 cm−1 K−1, respectively. Interestingly, the frequency of the P1 mode changes directly from 161 to 156 cm−1 with increasing temperature, which is attributed to the switching between two independent Raman modes (P1H and P1L). The P1H mode is mainly contributed by the FE phase, while the P1L mode is mainly contributed by the antiferroelectric phase. Our results provide a fundamental understanding and analysis of the thermal–phonon coupling properties of few-layer NbOCl2 and promote the deep exploration of the basic physical properties of few-layer NbOCl2, which is crucial for the design and application of NbOCl2-based thermal and optoelectronic devices in the future.