Keywords: 
• 全反式β-胡萝卜素 /
• 太赫兹光谱 /
• 密度泛函理论 /
• 振动模式

Abstract: Theβ-carotene is a short chain polyene molecule containing nineπ-electron conjugated double-bonds. Because of its special molecular structure,β-carotene has been used widely in many fields, including functional materials, optoelectronic devices and biological applications of light collection, light protection, anti-cancer, etc. Recently, new applications ofβ-carotene in generation and detection of terahertz (THz) wave have also attracted great attention. In this work, all-trans β-carotene films are prepared by spray coating, and the THz spectra in a wavenumber range of 30–400 cm?1 (a frequency range of 0.9–12 THz) of the as-prepared products are experimentally measured at room temperature by Fourier transform infrared spectroscopy. For comparison, the THz spectra in 0.5–3.0 THz are also characterized at the same temperature by THz time-domain spectroscopy. Based on these measurements, the fingerprint peaks of all-transβ-carotene in the THz region are experimentally identified to be located at 54 cm?1 (1.62 THz), 57 cm?1 (1.71 THz), 64 cm?1 (1.91 THz), 77 cm?1 (2.32 THz), 90 cm?1 (2.69 THz), 98 cm?1 (2.95 THz), 115 cm?1 (3.45 THz), 124 cm?1 (3.72 THz), 134 cm?1 (4.02 THz), 170 cm?1 (5.11 THz), 247 cm?1 (7.42 THz), and 279 cm?1 (8.38 THz), respectively. It is worth noting that the recent results about the THz spectra of palm leaves are thus verified. Particularly, the B3 LYP method of density functional theory is further utilized in this work to theoretically simulate the THz spectra of all-transβ-carotene molecule. It is revealed that the theoretical simulation results accord well with those experimentally measured data. In addition, we also find that the absorption peaks are caused by the torsion, deformation and rocking vibration of the molecules. Accordingly, the vibrational modes of the measured THz characteristic peaks at 148 cm?1 (4.44 THz), 132 cm?1 (3.96 THz), 115 cm?1 (3.45 THz), 76 cm?1 (2.28 THz) and 52 cm?1 (1.56 THz) are theoretically assigned, which provides a reference to explain the formation mechanism of the THz spectra. The valuable results presented in this work will be helpful for promoting the studies of the THz spectral features and response mechanisms of the organics.