1. Two Nonlinear Optical Thiophosphates Cu5Hg0.5P2S8 and AgHg3PS6 Activated by Their Tetrahedra-Stacking Architecture
Yang Wang, Yuqiang Fang, Yunzhen Cao, Fuqiang Huang Inorg Chem. 2022 Jan 24;61(3):1620-1626. doi: 10.1021/acs.inorgchem.1c03434. Epub 2022 Jan 11.
Infrared (IR) lasers are very critical in military and civil affairs, but it is also challenging and difficult to develop new infrared nonlinear optical (NLO) crystals. Herein, two new mixed-metal thiophosphates, Cu5Hg0.5P2S8 and AgHg3PS6 were discovered with the noncentrosymmetric (NCS) space group Pmn21 (No. 31) and Cc (No. 9). Cu5Hg0.5P2S8 displays a three-dimensional (3D) defective diamond-like structure stacked by ∞2[Cu2.5Hg0.25PS8]8- layers. AgHg3PS6 is characterized by a 3D framework consisting of distorted tetrahedrons. Moreover, the optical spectra show the band gaps of Cu5Hg0.5P2S8 and AgHg3PS6 are 2.12 and 1.85 eV, respectively, with a broad transparent range of 0.7-16.0 μm. In these two compounds, the dipole moments of nonlinear active units are strengthened due to the high-valence element P and the Hg-S bonds with large susceptibility. Therefore, AgHg3PS6 exhibits a moderate second harmonic generation (SHG) response that is half that of AgGaS2 (AGS) at 30-45 μm, while Cu5Hg0.5P2S8 performs a phase-matching (PM) behavior with a good SHG signal of 0.8 × AGS at 150-200 μm. The origin of NLO performance and electronic structures were revealed by the calculated dipole moments of distorted tetrahedra and theoretical calculations on the basis of density functional theory.
2. Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level
B Andriyevsky, I E Barchiy, I P Studenyak, A I Kashuba, M Piasecki Sci Rep. 2021 Sep 24;11(1):19065. doi: 10.1038/s41598-021-98515-6.
The promising class of the environment-friendly thermoelectrics is the copper-based argyrodite-type ion-conducting crystals exhibiting just extraordinary low thermal conductivity below the glass limit associated with the molten copper sublattice leading to a softening of phonon modes. To explain why the argyrodite structure containing copper ions favors the low thermal conductivity, we have utilized the ab initio calculations of the electron, phonon, and thermoelectric properties of Cu7PS6 crystal in the framework of the density functional and Boltzmann transport theories. To obtain the reliable thermoelectric properties of Cu7PS6, we take into account the dependence of the electron effective mass m* on the redundant carrier concentration n. We propose to use the Burstein-Moss effect for the calculation of the electron effective mass m* of a semiconductor. We have found the strong nonlinear character of copper atom vibrations in Cu7PS6 which exceeds substantially the similar values for phosphorous and sulfur atoms. The large vibration nonlinearity of the copper atoms found in Cu7PS6 explains the diffusion-like heat transfer and the relatively low coefficient of the lattice thermal conductivity (κ = 0.7 W/(m K)), which is favorable to achieve the large thermoelectric figure of merit.
3. Newly isolated Bacillus sp. PS-6 assisted phytoremediation of heavy metals using Phragmites communis: Potential application in wastewater treatment
Pooja Sharma, Sonam Tripathi, Preeti Chaturvedi, Deepshi Chaurasia, Ram Chandra Bioresour Technol. 2021 Jan;320(Pt B):124353. doi: 10.1016/j.biortech.2020.124353. Epub 2020 Nov 7.
This work aimed to study Bacillus sp. PS-6 assisted phytoremediation of metals from pulp and paper industry wastewater as a novel green technique for the removal of metals of wastewater. Results revealed that heavy metal (mg L-1) contents in wastewater were reduced after in-situ phytoremediation for Fe, Cu, Zn, Cd, Mn, Ni, Pb, and As. Phragmites communis showed higher potential for the enrichment of Fe, Cu, Zn, Cd, Mn, Ni, Pb, and As in its rhizomes, roots, and shoots compared to leaves. The strain produced indole acetic acid, siderophores, and hydrolytic and ligninolytic enzymes, and resulted in nutrients solubilization. Results offer potential basis for the removal of metals from pulp and paper industry wastewater at large scale and prevention of pollution.