Synthesis, structure, optical properties, and electronic structure of NaLiCdS2

Metathesis as an alternative synthesis route to layered sulfides A(LiZn)S2 (A = alkali-metal) with unexpected colors

“…All samples proved to be air and water stable for several days at ambient temperature and pressure, which also has been observed elsewhere, specifically for Na(LiZn)S 2 . 5 To investigate if the metathesis reaction was successful, a minor unwashed part of each reaction product was saved for individual examination by x-ray diffraction. For phase identifications by x-ray diffraction, a Huber Guinier Camera G670 with Co-K radiation ( = 1.78897 Å) was employed.…”

“…As starting point for density functional theory (DFT) calculations, crystal structure data were taken from Ref. [5] for Na(LiZn)S 2 and Ref. [6] for Cs(LiZn)S 2 .…”

“…The atomic 2 positions were optimized with lattice parameters kept equal to the experimental ones. 5,6 A linear tetrahedron method with Blöchlcorrections was used for the k-space integrations in these and all Please do not adjust margins Please do not adjust margins other calculations. A k-mesh with 12x12x7 intervals (12x12x12 intervals) in the Brillouin zone was chosen for the Na (Cs) compound for this step and the force threshold was set to 1 meV Å −1 .…”

“…Moreover, all systems are air-stable, water-stable, and fairly inexpensive. Na(LiB)S 2 (B = Zn or Cd) can be obtained by using solid-state reactions, 5 but the sulfides with larger alkali-metal ions instead of Na have only been synthesized by reacting carbonates and metals in a stream of H 2 S, 6 which is a hazardous route that should not be scaled up for industrial purposes. For applications, several of the abovementioned oxides and sulfides do raise question about environmental issues: In, Sn, Te, and Cd are generally unwanted for future applications.…”

Synthesis, crystal, luminescent properties and electronic structures of two copper(I) halide polymers based on Cu4I4 cubane tetramers

“…It is obvious that the band gaps of two compounds are lower than that of bulk CuI (3.1 eV) [34], resulting from the introduction of en and pn ligands in the formation of polymers. Due to the limitation of the DFT method that sometimes underestimates the band gaps in semiconductors and insulators, the theoretical values are smaller than the experimental ones [35,36]. Considering the discrepancy of the band gaps and the bad ability to transfer the electrons of saturated organic ligands, compound 1 features dielectric properties and 2 is a semiconductor.…”