| 1. |
- Liu, Peng-Fei, et al.
(författare)
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Hexagonal M2C3 (M = As, Sb, and Bi) monolayers : new functional materials with desirable band gaps and ultrahigh carrier mobility
- 2018
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Ingår i: Journal of Materials Chemistry C. - : Royal Society of Chemistry (RSC). - 2050-7526 .- 2050-7534. ; 6:46, s. 12689-12697
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Tidskriftsartikel (refereegranskat)abstract
- Based on first-principles calculations, we propose a new type of two-dimensional (2D) material M2C3 (M = As, Sb, and Bi) showing an infinite hexagonal lattice, in which C atoms adopt sp(2) hybridization and M atoms prefer three-fold coordination with lone pair electrons. Such monolayers are calculated to be stable verified by their moderate cohesive energies, the absence of imaginary modes in their phonon spectra, and the high melting points predicted via molecular dynamics simulations. Sb2C3 and Bi2C3 monolayers possess intrinsic band gaps of 1.58 and 1.23 eV (based on HSE06 calculations), values suitable for photovoltaic applications. The intrinsic acoustic-phonon-limited carrier mobility of the As2C3 sheet can reach up to 4.45 x 10(5) cm(2) V-1 s(-1) for electrons at room temperature, higher than that of (60-200 cm(2) V-1 s(-1)) MoS2 and (approximate to 10(3) cm(2) V-1 s(-1)) few-layer phosphorene, approaching the figure of merit in graphene (3 x 10(5) cm(2) V-1 s(-1)). The well-located band edge and visible light absorption make stretched Sb2C3 a potentially promising optoelectronic material for photocatalytic water splitting. Besides, Sb2C3/As2C3 excitonic solar cells have been proposed, and their power conversion efficiencies are estimated to exceed 23%. First-principles calculations have demonstrated that Sb2C3/Bi2C3 heterojunctions are indeed 2D node-line semimetals in the absence of spin-orbit coupling.
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| 2. |
- Rems, Lea, et al.
(författare)
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Identification of electroporation sites in the complex lipid organization of the plasma membrane
- 2022
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Ingår i: eLIFE. - : eLife Sciences Publications, Ltd. - 2050-084X. ; 11
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Tidskriftsartikel (refereegranskat)abstract
- The plasma membrane of a biological cell is a complex assembly of lipids and membrane proteins, which tightly regulate transmembrane transport. When a cell is exposed to strong electric field, the membrane integrity becomes transiently disrupted by formation of transmembrane pores. This phenomenon termed electroporation is already utilized in many rapidly developing applications in medicine including gene therapy, cancer treatment, and treatment of cardiac arrhythmias. However, the molecular mechanisms of electroporation are not yet sufficiently well understood; in particular, it is unclear where exactly pores form in the complex organization of the plasma membrane. In this study, we combine coarse-grained molecular dynamics simulations, machine learning methods, and Bayesian survival analysis to identify how formation of pores depends on the local lipid organization. We show that pores do not form homogeneously across the membrane, but colocalize with domains that have specific features, the most important being high density of polyunsaturated lipids. We further show that knowing the lipid organization is sufficient to reliably predict poration sites with machine learning. Additionally, by analysing poration kinetics with Bayesian survival analysis we show that poration does not depend solely on local lipid arrangement, but also on membrane mechanical properties and the polarity of the electric field. Finally, we discuss how the combination of atomistic and coarse-grained molecular dynamics simulations, machine learning methods, and Bayesian survival analysis can guide the design of future experiments and help us to develop an accurate description of plasma membrane electroporation on the whole-cell level. Achieving this will allow us to shift the optimization of electroporation applications from blind trial-and-error approaches to mechanistic-driven design.
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| 3. |
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| 4. |
- Wang, Bao-Tian, et al.
(författare)
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Superconductivity in two-dimensional phosphorus carbide (β(o)-PC)
- 2018
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 20:18, s. 12362-12367
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Tidskriftsartikel (refereegranskat)abstract
- Two-dimensional (2D) boron has been predicted to show superconductivity. However, intrinsic 2D carbon and phosphorus have not been reported to be superconductors, which has inspired us to study the superconductivity of their mixture. Here we performed first-principles calculations for the electronic structure, phonon dispersion, and electron-phonon coupling of the metallic phosphorus carbide monolayer, beta(o)-PC. The results show that it is an intrinsic phonon-mediated superconductor, with an estimated superconducting temperature T-c of similar to 13 K. The main contribution to the electron-phonon coupling is from the out-of-plane vibrations of phosphorus. A Kohn anomaly on the first acoustic branch is observed. The superconducting related physical quantities are found to be tunable by applying strain or by carrier doping.
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| 5. |
- Zou, Zhonghua, et al.
(författare)
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A comparative study on the performance of suspension plasma sprayed thermal barrier coatings with different bond coat systems
- 2015
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Ingår i: Surface & Coatings Technology. - : Elsevier BV. - 0257-8972 .- 1879-3347. ; 275, s. 276-282
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Tidskriftsartikel (refereegranskat)abstract
- The performance of suspension plasma sprayed (SPS) yttria stabilized zirconia (YSZ) thermal barrier coatings (TBCs) after isothermal treatment at 1150. °C was investigated. The NiCoCrAlY bond coats were applied by air plasma spray (APS) and high velocity oxygen fuel (HVOF) techniques. It was found that the microstructure of SPS TBCs depends on the surface morphology of the bond coat. The SPS TBCs with a rough APS bond coat exhibited a longer lifetime than those with a smooth HVOF bond coat. To understand this phenomenon, the evolution of the microstructure, mechanical properties and the residual stresses in the TBCs and TGO were systematically studied. Results showed that the surface roughness and oxidation behavior of the bond coat play dominant roles in the SPS TBC failure. © 2015.
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