Raphael B. de Oliveira · Bruno Ipaves · Guilherme S. L. Fabris · Surbhi Slathia · Marcelo L. Pereira Júnior · Raphael M. Tromer · Chandra S. Tiwary · Douglas S. Galvão
Communicated by: Prof. Francois Peeters Vivianite (Fe3(PO4)2⋅8H2O) is a naturally occurring layered material. In this work, we have investigated its 2D monolayer form, Vivianene, through DFT and ab initio molecular dynamics simulations. Vivianene retains the main structural features of the bulk structure and shows thermal stability at room temperature. It presents an indirect bandgap of 3.03 eV, slightly lower than bulk Vivianite (3.21 eV), with Fe d orbitals dominating the electronic states. Optical results reveal a higher optical bandgap (3.6 eV) and strong absorption in the ultraviolet region. The refractive index and reflectivity indicate efficient light absorption. These results pose Vivianene as a promising 2D material for optoelectronics, sensing, and energy-related technologies applications.
SOLID STATE COMMUNICATIONS, 2025 · Fator de impacto 2,8.
DOI 10.1016/j.ssc.2025.116101