Crystal structure, vibrational spectra and non-linear optical properties of diethylenetriammonium hexabromobismuthate: C4H16N3BiBr6

Structural, vibrational and optical properties of a new self assembled organic–inorganic nanowire crystal (C6H14N)2[BiBr5]. A Density Functional Theory approach

“…Moreover, it is important to compare the absorption, band gaps and luminescence properties of the title compound with those of homologous compounds (as seen in Table 6). It can be clearly seen that the excitonic absorption peaks of one-dimensional infinite chains (3.01 eV) occur at smaller energies than those of the corresponding zero-dimensional isolated octahedrons (3.29 eV [36], 3.06 eV [38], 3.22 eV [21], and 3.26 [37]). It can also be noted that the band gap energy peaks exhibit similar behavior to that of excitonic absorption peaks.…”

“…It can be seen that the (C 6 H 14 N) 2 [BiBr 5 ] exhibits three distinct absorption bands around 3.01, 3.73 and 4.4 eV. According to several studies performed on low dimensional bismuth-bromide based materials [21,36,37], the absorption peak at 3.01 eV (411 nm) is assigned to the lowest excitons in the bismuth-bromide inorganic chains, while the second absorption band at 3.73 eV is due to electronic transition from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). On the other hand, the photoluminescence spectrum shows three distinct emissions bands an intense one at 2.71 eV and two shoulders at 2.65 eV and 2.57eV (Fig.…”

“…Within the inorganic component, the Bismuth bromide octahedra can be connected in one of three ways: face, edge or corner sharing forming naturally isolated molecules (0D) [14][15][16], infinite chains (1D) [17] or two dimensional (2D) networks. In conjunction with some current research works on these metal halides compounds, the crystal structure, optical properties and vibrational studies of many organic-inorganic crystals have been investigated in our laboratory [18][19][20][21][22]. Our last two published papers have been devoted to the X-ray diffraction, optical properties and vibrational studies as well as DFT calculations of C 4 H 16 N 3 BiBr 6 [21] and (C 6 H 14 N) 3 Bi 2 I 9 [22].…”

“…In conjunction with some current research works on these metal halides compounds, the crystal structure, optical properties and vibrational studies of many organic-inorganic crystals have been investigated in our laboratory [18][19][20][21][22]. Our last two published papers have been devoted to the X-ray diffraction, optical properties and vibrational studies as well as DFT calculations of C 4 H 16 N 3 BiBr 6 [21] and (C 6 H 14 N) 3 Bi 2 I 9 [22]. For systems containing extended chains, typically [BiBr 4 ] À and [BiBr 5 ] 2 À such chains may be formed by one or two bridging halides, referred to as edge and corner-sharing polyhedra respectively.…”

Synthesis of a New Chloro Antimony Complex with Pyridinium Derivative: Crystal Structure, Hirshfeld Surface Analysis, Vibrational, and Optical Properties

“…According to some studies reported in the literature [2,[27][28][29][30][31][32][33][34][35] we can propose an attempt of assignment of the observed bands Table 3.…”