Crystal structures of cis-2,4,6-trichloro- and cis-2,4,6-tribromo-2,4,6-trifluorocyclotri(phosphazene)

Clare, Philip; King, Trevor J.; Sowerby, D. Bryan

doi:10.1039/dt9740002071

Cited by 8 publications

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“…Unfortunately, Li 2 PNO 2 cannot achieve the DUV PM output (with the shortest PM wavelength λ PM ≈264 nm) although it may be used as a UV NLO material for fourth harmonic generation (266 nm) of a 1064 nm laser. On the other hand, when (PN 2 XY) 3− groups are formed in phosphazenes, most cases are similar to PNFBr and PNFCl, where (PN 2 FBr) 3− or (PN 2 FCl) 3− actually form some ring clusters with small structural anisotropy (Supporting Information, Figure S1) . Therefore, PNFBr and PNFCl exhibit small birefringence (less than 0.03) although they have wide DUV band gaps (approximately 6.9 and 7.9 eV, respectively) and large SHG effects (approximately 0.6 pm V −1 ).…”

Section: Figurementioning

confidence: 99%

Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction

et al. 2019

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A novel concept to obtain the deep‐ultraviolet (DUV) nonlinear optical (NLO) materials is proposed based on the assembling of one‐dimensional (1D) polar motifs into quasi‐1D polymer patterns. Based on the first‐principles calculations, we have successfully discovered an excellent DUV NLO polymer, i.e., poly(difluorophosphazene), with the chemical formula of (PNF2)n. Calculations reveal that PNF2 has a larger band gap, a stronger second harmonic generation effect, a larger birefringence, and a shorter phase‐matching cutoff than KBe2BO3F2. These findings not only demonstrate that the PNF2 is the first reported DUV NLO polymer, but also could open a new direction to discover novel DUV NLO materials in polymer systems.

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Section: Figurementioning

confidence: 99%

Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction

et al. 2019

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“…Therefore,t he birefringence PNCl 2 is only about 0.01 ! [13][14][15][16][17][18][19] Preliminary experiments have confirmed the stability of these compounds including Mg 2 PN 3 ,L i 2 PNO 2 and PNF 2 . [20] An ew PN(OH) 2 structure could be designed using the replacement of (OH) À with F À as in some actual cases.…”

Section: Angewandte Chemiementioning

confidence: 78%

“…It should be emphasized that all structures except PN-(OH) 2 in this work have been reported experimentally and registered into the ICSD. [13][14][15][16][17][18][19] Preliminary experiments have confirmed the stability of these compounds including Mg 2 PN 3 ,L i 2 PNO 2 and PNF 2 . [14,15,18,21] To further confirm the thermal stabilities of our studied polymer systems,w e performed first-principles molecular dynamics (MD) simulations,a ss hown in Figure S3 of the Supporting Information.…”

Section: Angewandte Chemiementioning

confidence: 78%

“…Afeasible method to enlarge the anisotropy while keeping appropriate DUV band gap is introducing oxygen or halogen to connect with the center phosphorus atom, thus forming largely anisotropic (PN 2 O 2 ) 5À or (PN 2 XY) 3À instead of (PN 4 ) 7À .M oreover,( PN 2 O 2 ) 5À or (PN 2 XY) 3À may have ar elatively larger band gap than (PN 4 ) 7À .L i 2 PNO 2 has as tructure like Mg 2 PN 3 ,i nw hich (PN 4 ) 7À is replaced by (PN 2 O 2 ) 5À (Figure 2c). [16] Therefore,P NFBr and PNFCl exhibit small birefringence (less than 0.03) although they have wide DUV band gaps (approximately 6.9 and 7.9 eV,respectively) and large SHG effects (approximately 0.6 pm V À1 ). [16] Therefore,P NFBr and PNFCl exhibit small birefringence (less than 0.03) although they have wide DUV band gaps (approximately 6.9 and 7.9 eV,respectively) and large SHG effects (approximately 0.6 pm V À1 ).…”

mentioning

confidence: 97%

“…[15] Note that its band gap and birefringence are enlarged to 7.0 eV and Figure S1). [16] Therefore,P NFBr and PNFCl exhibit small birefringence (less than 0.03) although they have wide DUV band gaps (approximately 6.9 and 7.9 eV,respectively) and large SHG effects (approximately 0.6 pm V À1 ).…”

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confidence: 97%

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Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction

et al. 2019

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An ovel concept to obtain the deep-ultraviolet (DUV) nonlinear optical (NLO) materials is proposed based on the assembling of one-dimensional (1D) polar motifs into quasi-1D polymer patterns.B ased on the first-principles calculations,w eh ave successfully discovereda ne xcellent DUV NLO polymer,i.e., poly(difluorophosphazene), with the chemical formula of (PNF 2 ) n .C alculations reveal that PNF 2 has alarger band gap,astronger second harmonic generation effect, al arger birefringence,a nd as horter phase-matching cutoff than KBe 2 BO 3 F 2 .T hese findings not only demonstrate that the PNF 2 is the first reported DUV NLO polymer,but also could open an ew direction to discover novel DUV NLO materials in polymer systems.Supportinginformation and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.

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Screening 0D Materials for 2D Nanoelectronics Applications

Bagheri

Komsa

2022

Adv Elect Materials

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As nanoelectronic devices based on two-dimensional (2D) materials are moving towards maturity, optimization of the properties of the active 2D material must be accompanied by equal attention to optimizing the properties of and the interfaces to the other materials around it, such as electrodes, gate dielectrics, and the substrate. While these are usually either 2D or 3D materials, recently K. Liu et al.[Nat. Electron. 4, 906 (2021)] reported on the use of zero-dimensional (0D) material, consisting of vdW-bonded Sb2O3 clusters, as a highly promising insulating substrate and gate dielectric. Here, we report on computational screening study to find promising 0D materials for use in nanoelectronics applications, in conjunction with 2D materials in particular. By combining a database and literature searches, we found 16 materials belonging to 6 structural prototypes with high melting points and high band gaps, and a range of static dielectric constants. We carried out additional first-principles calculations to evaluate selected technologically relevant material properties, and confirmed that all these materials are van der Waals-bonded, thus allowing for facile separation of 0D clusters from the 3D host and also weakly perturbing the electronic properties of the 2D material after deposition.

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Crystal structures of cis-2,4,6-trichloro- and cis-2,4,6-tribromo-2,4,6-trifluorocyclotri(phosphazene)

Cited by 8 publications

References 0 publications

Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction

Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction

Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction

Screening 0D Materials for 2D Nanoelectronics Applications

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