Donor Excitons in LiH and LiD Single Crystals

Pilipenko, G. I.

doi:10.1134/1.2014519

Cited by 3 publications

(3 citation statements)

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“…The strongest absorption peak locates at about 22547 or 20995 cm À1 for O E or T C center, with the corresponding oscillator strength of 0.082 or 0.150, respectively. The above calculated band positions are largely consistent with the experimental findings [56] (24000 cm À1 for Rh þ (4d 8 ) and 20440 cm À1 for Ru þ (4d 7 ) in LiD crystals), which were tentatively assigned to the charge-transfer transitions of the impurity-band type. Based on the present calculations, the above bands can be ascribed to both d !…”

Section: Uv-vis Absorption Spectrasupporting

confidence: 88%

“…Further, LiH(D) has attracted interest of researchers because of novel electronic structures, optical properties, resonant Raman scattering behaviors, and unique state equation under high pressure . On the other hand, the presence of transition‐metal impurities in semiconductors and dielectric crystals can cause novel optical phenomena due to the rich energy levels of the partially occupied d shells . As a noble metal, rhodium plays an important role in catalysts for electrochemical hydrogen production, functional sensors and photocatalysts .…”

Section: Introductionmentioning

confidence: 99%

“…[11,12] On the other hand, the presence of transition-metal impurities in semiconductors and dielectric crystals can cause novel optical phenomena due to the rich energy levels of the partially occupied d shells. [13,14] As a noble metal, rhodium plays an important role in catalysts for electrochemical hydrogen production, functional sensors and photocatalysts. [15,16] These applications strongly depend on the local structures and electronic properties of rhodium in the hosts, which can be effectively revealed with the aid of electron paramagnetic resonance (EPR) technique.…”

Section: Introductionmentioning

confidence: 99%

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Defect Structures, Electronic Properties, UV–Vis, and EPR Parameters for Rh²⁺ Centers in LiD: A DFT Study

Liu

et al. 2018

Physica Status Solidi (b)

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The defect structures and electronic properties of orthorhombic elongated (OE) and tetragonal compressed (TC) Rh2+ centers in LiD are theoretically studied using Density Functional Theory (DFT) with the periodic CP2K program. The calculations demonstrate obvious differences in defect structure between the two centers. OE center with one next nearest neighbor (nnn) cation vacancy (VLi) in [100] axis shows the Jahn‐Teller elongation of about 0.076 Å along [001] axis, whereas TC center with one nnn VLi in [001] axis exhibits a compression of about 0.049 Å along this direction. The ligand between the central Rh2+ and the VLi is found to move away from the VLi by about 0.038 or 0.035 Å for OE or TC center. The larger magnitude of the overlap population (≈ −0.5907 or −0.5494 e) of the RhD bonds in OE or TC center than that (≈0.2373 e) of the host LiD bonds in pure LiD indicates much stronger covalency of the former. The simulated UV–Vis and electron paramagnetic resonance (EPR) spectra with the embedded cluster model in ORCA code are consistent with the experimental data. The present results are discussed and compared with those of the previous perturbation calculations.

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Section: Uv-vis Absorption Spectrasupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Defect Structures, Electronic Properties, UV–Vis, and EPR Parameters for Rh²⁺ Centers in LiD: A DFT Study

Liu

et al. 2018

Physica Status Solidi (b)

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DFT Calculation of Rhodium-Doped Silver Bromide Crystals: Defect Structures, Photoelectric Property and EPR

Zhang

et al. 2018

Zeitschrift Für Naturforschung A

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AgBr crystals containing impurity Rh2+ with and without a next nearest neighbor silver vacancy (VAg) in the [001] axis are theoretically studied. The defect structures, bandgap, Mulliken charge, density of states, ultraviolet-visible (UV-Vis) and electron paramagnetic resonance spectra are analysed for two distinct (i.e. tetragonally elongated and compressed) centres by using density functional theory calculations. The results demonstrate that the structural, photoelectric and spectroscopic properties of AgBr are significantly changed after Rh substitution. The covalency of Rh-Br bonds in the two centres is stronger than that of pure AgBr according to the larger magnitudes of the overlap population. Compared to pure AgBr, Rh doping also results in significantly enhanced red shifts of absorption bands in the UV-Vis region and some new d-d transitions in the visible and near-infrared regions. Meanwhile, the bandgap of Rh-doped AgBr is about 10 % narrower than that of pure AgBr. As a result, the visible light activity may be enhanced in AgBr:Rh systems. Rh dopants can induce the magnetic moments of about 1.73 μB for both centres. Therefore, transition-metal Rh dopants may effectively modulate the electronic, optical and magnetic properties of AgBr.

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Studies of the Electronic, Optical, and Thermodynamic Properties for Metal-Doped LiH Crystals by First Principle Calculations

Liu

et al. 2020

Zeitschrift Für Naturforschung A

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Hydrogen as a clean and abundant energy source with high energy density is considered as a promising solution to future energy crisis, although storage of hydrogen is still challenging. Lithium hydride can be an alternative for hydrogen storage because of its small volume and high storage capacities, although this material is unsuitable as hydrogen reservoir because of its high dehydriding temperature. The density functional theory calculations based on the first principle are applied to study the physical properties of LiH without and with different metal M (M=Al, Fe, and Ru). The M-substituted systems exhibit lower dehydriding temperatures than the pure LiH, and Li1−xAlxH may be the most suitable candidate for hydrogen reservoir owing to the high hydrogen content and low dehydriding temperature. The stability and thermodynamic properties for hydrogen storage are discussed for these systems. The kinetics and the optical activity in the visible and infrared regions are enhanced by the metal dopants, characterized by the M impurity bands in the band gaps of the doped systems.

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Donor Excitons in LiH and LiD Single Crystals

Cited by 3 publications

References 1 publication

Defect Structures, Electronic Properties, UV–Vis, and EPR Parameters for Rh²⁺ Centers in LiD: A DFT Study

Defect Structures, Electronic Properties, UV–Vis, and EPR Parameters for Rh²⁺ Centers in LiD: A DFT Study

DFT Calculation of Rhodium-Doped Silver Bromide Crystals: Defect Structures, Photoelectric Property and EPR

Studies of the Electronic, Optical, and Thermodynamic Properties for Metal-Doped LiH Crystals by First Principle Calculations

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Donor Excitons in LiH and LiD Single Crystals

Cited by 3 publications

References 1 publication

Defect Structures, Electronic Properties, UV–Vis, and EPR Parameters for Rh2+ Centers in LiD: A DFT Study

Defect Structures, Electronic Properties, UV–Vis, and EPR Parameters for Rh2+ Centers in LiD: A DFT Study

DFT Calculation of Rhodium-Doped Silver Bromide Crystals: Defect Structures, Photoelectric Property and EPR

Studies of the Electronic, Optical, and Thermodynamic Properties for Metal-Doped LiH Crystals by First Principle Calculations

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Defect Structures, Electronic Properties, UV–Vis, and EPR Parameters for Rh²⁺ Centers in LiD: A DFT Study

Defect Structures, Electronic Properties, UV–Vis, and EPR Parameters for Rh²⁺ Centers in LiD: A DFT Study