Three in situ-synthesized novel inorganic–organic hybrid materials based on metal (M = Bi, Pb) iodide and organoamine using one-pot reactions: structures, band gaps and optoelectronic properties

Abstract

The title compounds with different band structures and photocurrent responses possess good water-proof properties due to the hydrophobic aromatic groups.

Density functional theory analysis of the adsorption behaviors of H2O and CO2 on the CaCl2(110) surface

“…All density functional theory calculations based on the pseudopotential plane-wave method 26–28 were performed in Materials Studio software (version 8.0, Accelrys Inc., USA) CASTEP code (Cambridge Sequential Total Energy Package). 29–32 The electron–ion interaction was treated within the ultrasoft pseudopotential plane wave method. 33,34 The exchange–correlation function was described by the GGA-PBE (Generalized Gradient Approximation-Perdew–Burke–Ernzerhof formalism).…”

Internal Vibrations of Pyridinium Cation in One-Dimensional Halide Perovskites and the Corresponding Halide Salts

“…Pyridinium internal vibrational modes are shown to be sensitive to such phase transitions [48][49][50][51]. The crystal structure of PyPbX3 (X − = I − , Br − ) perovskites consists of 1D chains of face-shared lead halide octahedra and tightly packed PyH + cations between them (Figure 1b) [31,32,41,42]. At room temperature, the compounds crystallize in the orthorhombic space group Pnma with each unit cell containing two chains running down the crystallographic b-axis and isolated from one another by individual PyH + cations [32].…”

“…It leads to the loss of benzene symmetry operations except for the reflection in the one vertical plane σv, rotation around the C2′ axis lying in the σv plane and reflection in the horizontal plane σh (Figure S3). These symmetry operations form the C2v point group (see the character table in Table S4) and The crystal structure of PyPbX 3 (X − = I − , Br − ) perovskites consists of 1D chains of face-shared lead halide octahedra and tightly packed PyH + cations between them (Figure 1b) [31,32,41,42]. At room temperature, the compounds crystallize in the orthorhombic space group Pnma with each unit cell containing two chains running down the crystallographic b-axis and isolated from one another by individual PyH + cations [32].…”

“… Typical crystal structure of PyHX [ 43 , 52 ] ( a ) and PyPbX 3 [ 31 , 32 , 41 , 42 ] (X − = I − , Br − ) ( b ). ( c ) PyH + cation.…”

“…Of particular interest is the movement of the simple aromatic pyridinium cation PyH + = C 5 H 5 NH + , which stabilizes both perovskite-like compounds and PyHX (X − = I − , Br − ) salts [ 36 , 37 , 38 , 39 , 40 ]. The hybrid halide perovskites PyPbX 3 (X − = I − , Br − ) have the 1D structure of face-shared octahedra chains [ 31 , 32 , 41 , 42 ].…”