Optical properties of selected 4d and 5d transition metal ion-doped glasses

Wen, Hongli; Cheng, Bing‐Ming; Tanner, Peter A.

doi:10.1039/c7ra04062h

Cited by 19 publications

(4 citation statements)

References 63 publications

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“…The spin-forbidden transitions 1 A 1g → 3 T 1g and 1 A 1g → 3 T 2g occur at longer wavelength. For instance, in some Rh 3+doped sodium borosilicate glasses thee spin-allowed transitions occur at 449 and 297 nm (2.76 and 4.17 eV, respectively) and the spin-forbidden transitions occur in the 600-2000 nm (2.0-0.62 eV) range (Wen et al, 2017). The emission onset and peak positions for Cs 2 NaMCl 6 :M' (M = Y, In, Sc; M ′ = Rh 3+ ) were reported between 1.3-1.4 and 1.04-1.07 eV, respectively, and ascribed to a 1 A 1 → 3 T 1 transition (Campochiaro et al, 1992).…”

Section: Optical Propertiesmentioning

confidence: 99%

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

Varadwaj

Marques

2020

Front. Chem.

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A-Site doping with alkali ions, and/or metal substitution at the B and B ′-sites, are among the key strategies in the innovative development of A 2 BB ′ X 6 halide double perovskite semiconducting materials for application in energy and device technologies. To this end, we have investigated an intriguing series of five halide-based non-toxic systems, A 2 AgRhCl 6 (A = Li, Na, K, Rb, and Cs), using density functional theory at the SCAN-rVV10 level. The lattice stability and bonding properties emanating from this study of A 2 AgRhCl 6 matched well with those that have already been synthesized, characterized and discussed [viz. Cs 2 AgBiX 6 (X = Cl, Br)]. Exploration of traditional and recently proposed tolerance factors has enabled us to identify A 2 AgRhCl 6 (A = K, Rb and Cs) as stable double perovskites. The band structure and density of states calculations suggested that the electronic transition from the top of the valence band [Cl(3p)+Rh(4d)] to the bottom of the conduction band [(Cl(3p)+Rh(4d)] is inherently direct at the X-point of the first Brillouin zone. The (non-spin polarized) bandgap of these materials was found in the range 0.57-0.65 eV with SCAN-rVV10, which were substantially smaller than those computed with hybrid HSE06 and PBE0, and quasi-particle GW methods. This, together with the appreciable refractive index and high absorption coefficient in the region covering the range 1.0-4.5 eV, enabled us to demonstrate that A 2 AgRhCl 6 (A = K, Rb, and Cs) are likely candidate materials for photoelectric applications. The results of our phonon calculations at the harmonic level suggested that the Cs 2 AgRhCl 6 is the only system that is dynamically stable (no imaginary frequencies found around the high symmetry lines of the reciprocal lattice), although the elastic moduli properties suggested all five systems examined are mechanically stable. Keywords: A 2 AgRhCl 6 halide double perovskites, first-principles studies, optoelectronic properties, geometrical, dynamical and mechanical stabilities, DOS and band structures Varadwaj and Marques Stable Halide Double Perovskites

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Section: Optical Propertiesmentioning

confidence: 99%

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

Varadwaj

Marques

2020

Front. Chem.

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“…In addition, transition metal oxides also strongly increase the chemical and thermal stabilities of glass formers because of their intermediary behavior related to a high coordination number of the metallic ions, resulting in higher connectivity of the glass network [ 1 ]. Among transition metal oxides, Tantalum oxide (Ta 2 O 5 ) is an important tunable band gap and high-κ (>20) dielectric material with interesting structural and functional properties [ 2 ]. Ta 5+ ions, with an empty d shell ( d 0 ions) having completely occupied the outermost electronic shell, can contribute to the diamagnetic character [ 3 ].…”

Section: Introductionmentioning

confidence: 99%

Ta2O5 Nanocrystals Strengthened Mechanical, Magnetic, and Radiation Shielding Properties of Heavy Metal Oxide Glass

2021

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In this study, for the first time, diamagnetic 5d0 Ta5+ ions and Ta2O5 nanocrystals were utilized to enhance the structural, mechanical, magnetic, and radiation shielding of heavy metal oxide glasses. Transparent Ta2O5 nanocrystal-doped heavy metal oxide glasses were obtained, and the embedded Ta2O5 nanocrystals had sizes ranging from 20 to 30 nm. The structural analysis of the Ta2O5 nanocrystal displays the transformation from hexagonal to orthorhombic Ta2O5. Structures of doped glasses were studied through X-ray diffraction and infrared and Raman spectra, which reveal that Ta2O5 exists in highly doped glass as TaO6 octahedral units, acting as a network modifier. Ta5+ ions strengthened the network connectivity of 1–5% Ta2O5-doped glasses, but Ta5+ acted as a network modifier in a 10% doped sample and changed the frame coordination units of the glass. All Ta2O5-doped glasses exhibited improved Vicker’s hardness, magnetization (9.53 × 10−6 emu/mol), and radiation shielding behaviors (RPE% = 96–98.8%, MAC = 32.012 cm2/g, MFP = 5.02 cm, HVL = 0.0035–3.322 cm, and Zeff = 30.5) due to the increase in density and polarizability of the Ta2O5 nanocrystals.

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“…Transition metal oxides (TMOs) have been widely incorporated in vitreous materials due to optical changes and property enhancements to vitreous network. In addition, the high coordination number of TMO metallic ions can strongly increase connectivity of glass network, leading to the high chemical and thermal stabilities 1 . Among TMO, Tantalum oxide (Ta 2 O 5 ) is an important tunable band gap and high‐κ (>20) dielectric material 2,3 .…”

Section: Introductionmentioning

confidence: 99%

“…In addition, the high coordination number of TMO metallic ions can strongly increase connectivity of glass network, leading to the high chemical and thermal stabilities. 1 Among TMO, Tantalum oxide (Ta 2 O 5 ) is an important tunable band gap and high-κ (>20) dielectric material. 2,3 5d 0 Ta 5+ ions in Ta 2 O 5 own high density, large refractive index and temperature-dependent structure.…”

Section: Introductionmentioning

confidence: 99%

Ta₂O₅ nanocrystals strengthened linear, nonlinear, and Faraday properties of heavy metal oxide diamagnetic material

Chen

Miao

et al. 2021

J Am Ceram Soc

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In this study, for the first time the diamagnetic 5d0 Ta5+ ions and Ta2O5 nanocrystals were utilized to enhance the thermal stability, optical linear and nonlinear, and Faraday rotation of diamagnetic glasses. Temperature‐dependent crystal morphology, phases, and structures of Ta2O5 were studied and 50 nm spherical δ‐Ta2O5 nanocrystal was obtained and shown decreased band gap of 3.68 eV. Transparent Ta2O5 nanocrystal doped diamagnetic glasses were obtained, and the embedded Ta2O5 nanocrystals have size ranging from 50 to 80 nm. EDX, XRD, FT‐IR, and Raman analysis indicated that Ta2O5 partially dissolved into glass as TaO6 octahedral units, while partially residual as undissolved Ta2O5 nanocrystals. Ta5+ ions strengthened the network connectivity of 1%–5% Ta2O5‐doped glasses, but Ta5+ acted as network modifier in 10% doped sample and changed the frame coordination units of glass. Therefore, 1% and 5% Ta2O5‐doped glasses showed high Tg and large thermal stability (107° and 120°). All Ta2O5‐doped glasses exhibited broad and intense optical emission at 420 nm, excellent nonlinear refractive index (5.22 × 10−14 cm2/W) and giant Verdet constant (56.19 rad/T·m) due to the increase in density, polarizability, and diamagnetic susceptibility by Ta2O5 doping.

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Optical properties of selected 4d and 5d transition metal ion-doped glasses

Abstract: Charge transfer emission from transition metal ions in glasses and identification of their oxidation states.

Cited by 19 publications

References 63 publications

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

Ta2O5 Nanocrystals Strengthened Mechanical, Magnetic, and Radiation Shielding Properties of Heavy Metal Oxide Glass

Ta₂O₅ nanocrystals strengthened linear, nonlinear, and Faraday properties of heavy metal oxide diamagnetic material

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Optical properties of selected 4d and 5d transition metal ion-doped glasses

Abstract: Charge transfer emission from transition metal ions in glasses and identification of their oxidation states.

Cited by 19 publications

References 63 publications

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

Ta2O5 Nanocrystals Strengthened Mechanical, Magnetic, and Radiation Shielding Properties of Heavy Metal Oxide Glass

Ta2O5 nanocrystals strengthened linear, nonlinear, and Faraday properties of heavy metal oxide diamagnetic material

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Ta₂O₅ nanocrystals strengthened linear, nonlinear, and Faraday properties of heavy metal oxide diamagnetic material