First-principles study of structures, elastic and optical properties of single-layer metal iodides under strain

The structure, elastic, electronic and optical properties of two-dimensional (2D) MI2 (M = Pb, Ge, Cd) under strain are systematically studied by the first-principles method. It is proved that the monolayer structure of 2D-MI2 is stable by phonon spectra. Moreover, the large ideal strain strength (40%), the large range of strain and the elastic constants of far smaller than other 2D materials indicate that the single-layer PbI2 and GeI2 possess excellent ductility and flexibility. By applying appropriate strain to the structure of 2D-MI2, the band gaps of single-layer MI2 can be effectively controlled (PbI2: 1.04 ∼ 3.03 eV, GeI2: 0.43 ∼ 2.99 eV and CdI2: 0.54 ∼ 3.36 eV). It is found that the wavelength range of light absorbed by these three metal iodides is 82–621 nm, so 2D-MI2 has great absorption intensity for ultraviolet light in a large wavelength range, and the strain of structure can effectively regulate the optical parameters.

Syntheses and crystal structures of solvate complexes of alkaline earth and lanthanoid metal iodides with N,N-dimethylformamide

The solvate complexes that can be obtained by either dissolving metal iodides in N,N-dimethylformamide (DMF) or by synthesising them in DMF have the general composition [M(DMF)x]Iy. DMF shows to behave as simple monodentate ligand with low sterical impact, so that x in the composition follows the radius of My+. We present here the crystal structures of the alkaline earth and lanthanoid metal iodide complexes [Mg(DMF)6]I2, [Ca(DMF)6]I2, [Sr(DMF)7]I2, [Ba(DMF)8]I2, [La(DMF)9]I3, [Ln(DMF)8]I3 (isotypic series for Ln = Nd, Sm, Eu, Dy, Gd, Er, Yb and Lu) and for the tris-triiodide complex salt [Sc(DMF)6](I3)3. Their different crystal structure types can be compared on the basis of the packing topologies of the nearly spherical cationic entities which show simple sphere packing motifs.

Understanding the mechanism of metal-induced degradation in perovskite nanocrystals

Iodide migration and leaching out of the perovskite towards the metal, forming metal iodides, is identified as the main driving force behind the interaction between these two nanocrystals, eventually leading to the degradation of the perovskite.