Synthesis, structures, optical properties and electronic structures of PbGa2Q4 (Q=S, Se) crystals

Crystal Growth and First-Principles Calculations of the Mid-IR Laser Crystal Dy3+:PbGa2S4

“…Figure displays the electronic band structure of PbGa 2 S 4 along with its density of states, which were obtained from HSE06 hybrid functional calculations. PbGa 2 S 4 has an indirect band gap with a value of 2.76 eV, which is closed to the experimental value (2.84 eV) . The top of the valence bands mainly originates from the 3p orbitals (61%) of the S atom, while the bottom of the conduction bands consists of 3p S, 4s Ga, and 5s Pb orbitals.…”

“…The incorporation of heavy Pb atoms between the interlayers in the PbGa 2 S 4 structure could reduce its phonon energy, making it lower than that of Ga 2 S 3 . It is noted that the maximum phonon energy of a PbGa 2 S 4 crystal from Raman spectrum measurements was 402 cm –1 , as mentioned in ref . The difference between the theoretical and experimental results may originate from the calculation method or the experimental conditions.…”

“…PbGa 2 S 4 has an indirect band gap with a value of 2.76 eV, which is closed to the experimental value (2.84 eV). 26 The top of the valence bands mainly originates from the 3p orbitals (61%) of the S atom, while the bottom of the conduction bands consists of 3p S, 4s Ga, and 5s Pb orbitals. The band gap of PbGa 2 S 4 is much wider than that of PbS (0.42 eV 27 ).…”

The exploration of new infrared nonlinear optical crystals based on the polymorphism of BaGa4S7

“…These are consistent with those of other related chalcogenides, such as BaGa 2 S 4 and PbGa 2 S 4 . 52,53 Second harmonic generation properties. The powder SHG response of β-BaGa 4 S 7 was studied through the Kurtz and Perry method with 2.09 μm radiation.…”

Optical and defect properties of mid-IR laser crystal Dy3+: PbGa2S4: a DFT and XPS study

“…PbGa 2 S 4 crystallizes in the Fddd space group with layered networks formed by GaS 4 units. 28 Pb atoms separate the GaS 4 layers and occupy three inequivalent sites with a Pb-S bond distance ranging from 3.11-3.17 Å. There are two inequivalent Ga sites with a Ga-S bond distance ranging from 2.27-2.33 Å.…”