Triphenylene-based molecules as Organic Spacers for tuning structure and electronic properties of 2D perovskites materials
- Gregorio García Moreno. Universidad de Valladolid.
Proyecto asignado a través de la Red Española de Supercomputación (RES).
Two-dimensional (2D) hybrid organic-inorganic perovskites have shown great application potential in solar cells and other optoelectronic devices. Based on DFT simulations and AIMD, we study the structure, stability and electronic-structure related properties of a series of 2D Ruddlesden-Popper and Dion-Jacobson perovskites, which adopt the general formula Y2BX4 and YBX4, respectively, with Y = TriPh-based organic bication or cation, B = Pb, Sn; X = Cl, Br, I).