Structural, vibrational, photoelectrochemical, and optical properties of two-dimensional Ruddlesden–Popper perovskite BA2PbI4 crystals

• Published in: Nanoscale Vol. 15; no. 19; pp. 8675 - 8684
• Main Authors: Du, Aochen, Shen, Debing, Zhao, Wenxiao, Liu, Yongzhen, Qin, Xinzhi, Lin, Zexi, Ye, Yun, Chen, Enguo, Xu, Sheng, Guo, Tailiang
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 18.05.2023
• Subjects: Anisotropy; Crystal structure; Crystals; Density functional theory; Dispersion curve analysis; Electromagnetic induction; Electron phonon interactions; Electronic structure; Enthalpy; Excitation; Induction coils; Infrared spectra; Mathematical analysis; Optical properties; Perovskites; Phonons; Photoelectric effect; Photoelectricity; Photoluminescence
• ISSN: 2040-3364; 2040-3372
• DOI: 10.1039/d2nr06860e

Two-dimensional organic–inorganic hybrid Ruddlesden–Popper perovskites have attracted a lot of attention due to their unique photochemical properties and enhanced stability towards photoluminescence devices. Compared with three-dimensional materials, two-dimensional perovskites show great potential for photoelectric applications due to their tunable band gap, great excitation binding energy, and large crystal anisotropy. Although the synthesis and optical properties of BA2PbI4 crystals have been extensively studied, the role of their microstructure in photoelectric applications, their electronic structure, and their electron–phonon interaction are still poorly understood. In this paper, based on the preparation of BA2PbI4 crystals, the electronic structure, phonon dispersion, and vibrational properties of BA2PbI4 crystals were revealed in detail with the help of density functional theory. The BA2PbI4 stability diagram of formation enthalpy was calculated. The crystal structure of the BA2PbI4 crystals was characterized and calculated with the aid of Rietveld refinement. A contactless fixed-point lighting device was designed based on the principle of an electromagnetic induction coil, and the points with different thicknesses of BA2PbI4 crystal were tested. It is proved that the excitation peak of the bulk is 564 nm, and the surface luminescence peak is 520 nm. Phonon dispersion curves and the total and partial phonon densities of states have been calculated for the BA2PbI4 crystals. The calculated results are in good agreement with the experimental Fourier infrared spectra. Besides the basic characterization of the BA2PbI4 crystals, the photoelectrochemical properties of the materials were also studied, which further proves the excellent photoelectric properties of the BA2PbI4 crystals and the broad application prospect.