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Crystal and electronic structures of Ni(II) silanethiolates containing flexible diamine ligands
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Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory
The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. By developing a procedure to accurately predict band gaps using hybrid density functional theory, it lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structures calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.
The influence of hydrothermal synthesis temperature on the electronic structure and luminescence property of Cr-doped ZnGa 2 O 4 nanoparticles
Cr-doped ZnGa 2 O 4 (CZGO) is a near-infrared-emitting material with long-lasting persistent luminescence. This unique property makes it a great candidate in optical imaging and sensing for various biomedical applications. Nanosized CZGO can be synthesized via a hydrothermal approach, but the reaction temperatures reported in existing literature vary from 120°C to 220°C, approaching the highest temperature allowed for a standard autoclave vessel. The reason for choosing a particular hydrothermal synthesis temperature has rarely been discussed, and it is unclear whether the resulting CZGO possess the same optical properties. This work compares CZGO nanoparticles synthesized at temperatures from the lowest reported 120°C and to as high as 220°C. We find that although all the synthesized CZGO are light emitting, they exhibit different luminescence intensities and respond differently to the change of excitation energy. X-ray absorption fine structure (XAFS) analysis is employed to investigate the local chemical environment around Zn, Ga and Cr, respectively. We found synthesis temperature strongly influences the Ga species formed in these particles. The energy transfer mechanism is further elucidated using X-ray excited optical luminescence (XEOL) in combination with element-specific XAFS. Two energy transfer paths are identified, which explains the different excitation energy dependencies of the observed photoluminescence.
Structural, electronic and magnetic properties of electron-doped CrAs
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On the electronic structure of the ground state of cyclopentoxy. The case for a two coupled state description
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Electronic structure and optical properties of amorphous GeO2 in comparison to amorphous SiO2
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Electronic, structural and magnetic studies of niobium borides of group 8 transition metals, Nb{sub 2}MB{sub 2} (M=Fe, Ru, Os) from first principles calculations
The Nb{sub 2}FeB{sub 2} phase (U{sub 3}Si{sub 2}-type, space group P4/mbm, no. 127) is known for almost 50 years, but until now its magnetic properties have not been investigated. While the synthesis of Nb{sub 2}OsB{sub 2} (space group P4/mnc, no. 128, a twofold superstructure of U{sub 3}Si{sub 2}-type) with distorted Nb-layers and Os{sub 2}-dumbbells was recently achieved, “Nb{sub 2}RuB{sub 2}” is still not synthesized and its crystal structure is yet to be revealed. Our first principles density functional theory (DFT) calculations have confirmed not only the experimental structures of Nb{sub 2}FeB{sub 2} and Nb{sub 2}OsB{sub 2}, but also predict “Nb{sub 2}RuB{sub 2}” to crystalize with the Nb{sub 2}OsB{sub 2} structure type. According to chemical bonding analysis, the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic M–B, B–Nb and M–Nb bonds (M=Fe, Ru, Os) are also found. These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of these ternary borides. The density-of-states at the Fermi level predicts metallic behavior, as expected, from metal-rich borides. Analysis of possible magnetic structures concluded preferred antiferromagnetic ordering for Nb{sub 2}FeB{sub 2}, originating from ferromagnetic interactions within iron chains and antiferromagnetic exchange interactions between them. -- Graphical abstract: Nb{sub 2}FeB{sub 2} (U{sub 3}Si{sub 2} structure type, space group P4/mbm, no. 127) is predicted to order antiferromagnetically, due to the presence of iron chains which show ferromagnetic interactions in the chains and antiferromagnetic interactions between them. “Nb{sub 2}RuB{sub 2}” is predicted to crystallize with the recently discovered Nb{sub 2}OsB{sub 2} twofold superstructure (space group P4/mnc, no. 128) of U{sub 3}Si{sub 2} structure type. The building of ruthenium dumbbells instead of chains along [001] is found to be responsible for the stabilization of this superstructure. Highlights: • Nb{sub 2}FeB{sub 2} is predicted to order antiferromagnetically. • Ferromagnetic interactions found in iron chains and antiferromagnetic ones between them. • Unknown “Nb{sub 2}RuB{sub 2}” predicted to crystallize with a twofold U{sub 3}Si{sub 2} superstructure. • Puckering of Nb-layer and Ru-dumbbell formation responsible for superstructure occurrence.
Luminescence properties and electronic structure of Ce{sup 3+}-doped gadolinium aluminum garnet
Highlights: • The luminescence properties of Ce{sup 3+} ions in (Y, Gd){sub 3}Al{sub 5}O{sub 12} are analyzed. • The Gd{sup 3+} → Y{sup 3+} substitution leads to increasing of Ce{sup 3+} noncubic crystal field splitting parameter. • The excitation spectra for the Ce{sup 3+} emission in GdAG contain bands at 6.67, 7.75, and 9.76 eV. • These features are due to the Ce{sup 3+}-bound exciton formation and O 2p → Al 3s, 3p transitions. • Contributions from Al atoms to the conduction-band density of states are quite essential. - Abstract: Yttrium-gadolinium aluminum garnets (YGdAG) doped with Ce{sup 3+} ions have been prepared by co-precipitation method. The luminescent properties of Ce{sup 3+} ions in Gd{sub 3(1−x)}Ce{sub 3x}Al{sub 5}O{sub 12} (x = 0.01) have been studied upon excitation in the 2–20 eV region. The substitution of Gd{sup 3+} for Y{sup 3+} in the garnet structure results in broadening the emission band and shifting its maximum towards the longer wavelengths. It was found that in addition to the 4f → 5d excitation bands of Ce{sup 3+} ions, the excitation spectra for the Ce{sup 3+} emission contain bands at 6.67, 7.75, and 9.76 eV. These bands are attributed to the Ce{sup 3+}-bound exciton formation and O 2p → Al 3s, 3p transitions, respectively. Although gadolinium states dominate near the bottom of the conduction band of Gd{sub 3}Al{sub 5}O{sub 12}, contributions from Al{sub tetr} and Al{sub oct} atoms to the conduction-band density of states are evaluated as quite essential.
Electronic structure, optical and thermal/concentration quenching properties of Lu{sub 2−2x}Eu{sub 2x}WO{sub 6} (0 ≤ x ≤0.2)
Highlights: • The band gap of Lu{sub 2}WO{sub 6} is calculated to be 3.13 eV using the CASTEP mode. • Valent state and occupation site of Eu are clarified by X-ray absorption fine structure (XAFS) spectra. • The thermal/concentration quenching mechanisms of Eu in Lu{sub 2}WO{sub 6} have been investigated in detail. - Abstract: Density functional theory calculations on monoclinic Lu{sub 2}WO{sub 6} is carried out using the Cambridge Sequential Total Energy Package code. The result indicates that Lu{sub 2}WO{sub 6} is a broad band gap semiconductor with an indirect band gap of 3.13 eV. Eu ions are trivalency and the average coordination number is 7.6(5), indicating that the site of Lu is occupied by Eu. The activation energy ΔE is calculated as 0.314 eV. In addiation, the thermal quenching mechnism of Eu-activated Lu{sub 2}WO{sub 6} and the different concentration quenching mechanisms for {sup 5}D{sub 0} and {sup 5}D{sub 1} emissions of Eu ions have been proposed.
Electronic Structure Calculations of the Fundamental Interactions in Solvent Extraction Desalination
Solvent extraction desalination (SED) is a promising membrane-free desalination technology, but new solvents are still needed that can improve the molecular-level water selectivity, while minimizing solvent contamination in the aqueous phase. Improvements in solvent design for SED require a fundamental understanding of the molecular interactions governing solvation behavior. Herein, quantum chemical calculations are used to delineate different fundamental interactions in water-solvent systems involving 38 different solvents, with a particular focus on the role of the electrostatic potential characteristics. Furthermore, these interactions are rigorously analyzed using the independent gradient model based on Hirshfeld partition (IGMH), Symmetry-Adapted Perturbation Theory (SAPT), as well as the energy decomposition analysis based on force field (EDA-FF) to compare against a standard force field model. The solvation free energies and partition coefficients are also calculated to estimate water extraction performance in a bulk solvent system.