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Combining thermal scanning probe lithography and dry etching for grayscale nanopattern amplification

Microsystems & Nanoengineering 2024年第1期10卷 335-344页

作者： Berke Erbas Ana Conde-Rubio Xia Liu Joffrey Pernollet Zhenyu Wang Arnaud Bertsch Marcos Penedo Georg fantner Mitali Banerjee Andras Kis Giovanni Boero Juergen Brugger Microsystems Laboratory École Polytechnique Fédérale de Lausanne(EPFL)Lausanne 1015Switzerland Center of MicroNanoTechnology(CMi) EPFLLausanne 1015Switzerland Laboratory of Nanoscale Electronics and Structures École Polytechnique Fédérale de Lausanne(EPFL)Lausanne 1015Switzerland Laboratory for Bio-and Nano-Instrumentation École Polytechnique Fédérale de Lausanne(EPFL)Lausanne 1015Switzerland Laboratory of Quantum Physics Topology and CorrelationsÉcole Polytechnique Fédérale de Lausanne(EPFL)Lausanne 1015Switzerland present address:Institute of Materials Science of Barcelona ICMAB-CSIC Campus UABBellaterra 08193Spain present address:School of Integrated Circuits and Electronics MIIT Key Laboratory for Low-Dimensional Quantum Structure and DevicesBeijing Institute of TechnologyBeijing 100081China

Grayscale structured surfaces with nanometer-scale features are used in a growing number of applications in optics and *** scanning probe lithography achieves a lateral resolution below 10 nm and a vertical resolution below 1 nm,but its maximum depth in polymers is ***,we present an innovative combination of nanowriting in thermal resist and plasma dry etching with substrate cooling,which achieves up to 10-fold amplification of polymer nanopatterns into SiO_(2) without proportionally increasing surface *** nanopatterns in SiO_(2) with 400 nm pitch and 150 nm depth are fabricated free of shape distortion after dry *** exemplify the possible applications of the proposed method,grayscale dielectric nanostructures are used for scalable manufacturing through nanoimprint lithography and for strain nanoengineering of 2d *** a method for aspect ratio amplification and smooth grayscale nanopatterning has the potential to find application in the fabrication of photonic and nanoelectronic devices.

关键词： lithography thermal pattern

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Solids that are also liquids: elastic tensors of superionic materials

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npj Computational Materials 2023年第1期9卷 2252-2264页

作者： Giuliana Materzanini Tommaso Chiarotti Nicola Marzari Theory and Simulations of Materials(THEOS) École Polytechnique Fédérale de LausanneCH-1015 LausanneSwitzerland National Centre for Computational design and discovery of Novel Materials(MARVEL) École Polytechnique Fédérale de LausanneCH-1015 LausanneSwitzerland present address:Institute of Condensed Matter and Nanosciences UniversitéCatholique de LouvainB-1348 Louvain-la-NeuveBelgium

Superionics are fascinating materials displaying both solid- and liquid-like characteristics: as solids, they respond elastically to shearstress;as liquids, they display fast-ion diffusion at normal conditions. In addition to such scientific interest, superionics aretechnologically relevant for energy, electronics, and sensing applications. Characterizing and understanding their elastic propertiesis, e.g., urgently needed to address their feasibility as solid-state electrolytes in all-solid-state batteries. However, static approachesto elasticity assume well-defined reference positions around which atoms vibrate, in contrast with the quasi-liquid motion of themobile ions in fast ionic conductors. Here, we derive the elastic tensors of superionics from ensemble fluctuations in the isobaric-isothermal ensemble, exploiting extensive Car-Parrinello simulations. We apply this approach to paradigmatic Li-ion conductors,and complement with a block analysis to compute statistical errors. Static approaches sampled over the trajectories oftenoverestimate the response, highlighting the importance of a dynamical treatment in determining elastic tensors in superionics.

关键词： ionic liquids ensemble

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Single photon emission and recombination dynamics in self-assembled GaN/AlN quantum dots

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Light(Science & Applications) 2022年第5期11卷 751-765页

作者： Johann Stachurski Sebastian Tamariz Gordon Callsen Raphaël Butté Nicolas Grandjean Institute of Physics École Polytechnique Fédérale de LausanneEPFLCH-1015 LausanneSwitzerland present address:UniversitéCôte d’Azur CNRSCRHEAF-06560 ValbonneFrance present address:Institut für festkörperphysik Universität Bremen28359 BremenGermany

Ⅲ-nitride quantum dots(Qds)are a promising system actively studied for their ability to maintain single photon emission up to room ***,we report on the evolution of the emission properties of self-assembled GaN/AlN Qds for temperatures ranging from 5 to 300 *** carefully track the photoluminescence of a single Qd and measure an optimum single photon purity of g^((2))(0)=0.05±0.02 at 5 K and 0.17±0.08 at 300 *** complement this study with temperature dependent time-resolved photoluminescence measurements(TRPL)performed on a Qd ensemble to further investigate the exciton recombination dynamics of such polar zero-dimensional *** comparing our results to past reports,we emphasize the complexity of recombination processes in this *** of the more conventional mono-exponential decay typical of exciton recombination,TRPL transients display a bi-exponential feature with short-and long-lived components that persist in the low excitation *** the temperature insensitivity of the long-lived excitonic component,we first discard the interplay of dark-to-bright state refilling in the exciton recombination ***,this temperature-invariance also highlights the absence of nonradiative exciton recombinations,a likely direct consequence of the strong carrier confinement observed in GaN/AlN Qds up to 300 ***,our results support the viability of these dots as a potential single-photon source for quantum applications at room temperature.

关键词： temperature. process. quantum

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A chip-scale second-harmonic source via self-injection-locked all-optical poling

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Light(Science & Applications) 2023年第12期12卷 2778-2787页

作者： Marco Clementi Edgars Nitiss Junqiu Liu Elena durán-Valdeiglesias Sofiane Belahsene Hélène debrégeas Tobias JKippenberg Camille-Sophie Brès Photonic Systems Laboratory(PHOSL) École Polytechnique Fédérale de Lausanne1015 LausanneSwitzerland Laboratory of Photonics and Quantum Measurements(LPQM) École Polytechnique Fédérale de Lausanne1015 LausanneSwitzerland Almae Technologies Route de Nozay91460 MarcoussisFrance

Second-harmonic generation allows for coherently bridging distant regions of the optical spectrum,with applications ranging from laser technology to self-referencing of frequency ***,accessing the nonlinear response of a medium typically requires high-power bulk sources,specific nonlinear crystals,and complex optical setups,hindering the path toward large-scale *** we address all of these issues by engineering a chip-scale second-harmonic(SH)source based on the frequency doubling of a semiconductor laser self-injection-locked to a silicon nitride *** injection-locking mechanism,combined with a high-Q microresonator,results in an ultra-narrow intrinsic linewidth at the fundamental harmonic frequency as small as 41 *** to the extreme resonant field enhancement,quasi-phase-matched second-order nonlinearity is photoinduced through the coherent photogalvanic effect and the high coherence is mapped on the generated SH *** show how such optical poling technique can be engineered to provide efficient SH generation across the whole C and L telecom bands,in a reconfigurable fashion,overcoming the need for poling *** device operates with milliwatt-level pumping and outputs SH power exceeding 2 mW,for an efficiency as high as 280%/W under electrical *** findings suggest that standalone,highly-coherent,and efficient SH sources can be integrated in current silicon nitride photonics,unlocking the potential of x(2)processes in the next generation of integrated photonic devices.

关键词： resonator harmonic injection

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Smooth shapes with spherical topology:Beyond traditional modeling,efficient deformation,and interaction

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Computational Visual Media 2017年第3期3卷 199-215页

作者： d.Schmitter P.García-Amorena M.Unser Biomedical Imaging Group cole Polytechnique Fédérale de Lausanne(EPFL)1015 LausanneSwitzerland

Existing shape models with spherical topology are typically designed either in the discrete domain using interpolating polygon meshes or in the continuous domain using smooth but non-interpolating schemes such as subdivision or NURBS. Both polygon models and subdivision methods require a large number of parameters to model smooth *** need fewer parameters but have a complicated rational expression and non-uniform shifts in their formulation. We present a new method to construct deformable closed surfaces, which includes exact spheres, by combining the best of two worlds: a smooth, interpolating model with a continuously varying tangent plane and well-defined curvature at every point on the surface. Our formulation is considerably simpler than NURBS and requires fewer parameters than polygon meshes. We demonstrate the generality of our method with applications including intuitive user-interactive shape modeling,continuous surface deformation, shape morphing,reconstruction of shapes from parameterized point clouds, and fast iterative shape optimization for image segmentation. Comparisons with discrete methods and non-interpolating approaches highlight the advantages of our framework.

关键词： shape modeling spherical topology parametric surfaces splines differential geometry

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cell2mol:encoding chemistry to interpret crystallographic data

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npj Computational Materials 2022年第1期8卷 1787-1794页

作者： Sergi Vela Ruben Laplaza Yuri Cho Clémence Corminboeuf Laboratory for Computational Molecular design(LCMd) Institute of Chemical Sciences and Engineering(ISIC)École Polytechnique Fédérale de Lausanne(EPFL)CH-1015LausanneSwitzerland National Centre for Computational design and discovery of Novel Materials(NCCR MARVEL) Ecole Polytechnique Fédérale de Lausanne1015LausanneSwitzerland National Centre for Competence in Research“Sustainable chemical processes through catalysis(NCCR Catalysis)” École Polytechnique Fédérale de Lausanne1015LausanneSwitzerland

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in *** such as the Cambridge Structural database host what is likely the most diverse collection of synthesizable *** properly mined,they could be the basis for the large-scale exploration of new regions of the chemical space using quantum chemistry(QC).Yet,it is currently challenging to retrieve all the necessary information for QC codes based exclusively on the available structural data,especially for transition metal *** overcome this limitation,we present cell2mol,a software that interprets crystallographic data and retrieves the connectivity and total charge of molecules,including the oxidation state(OS)of metal *** demonstrate that cell2mol outperforms other popular methods at assigning the metal OS,while offering a comprehensive interpretation of the unit *** code is made available,as well as reliable QC-ready databases totaling 31k transition metal complexes and 13k ligands that contain incomparable chemical diversity.

关键词： offering overcome properly

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Adhesive wear mechanisms uncovered by atomistic simulations

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friction 2018年第3期6卷 245-259页

作者： Jean-fran?ois MOLINARI Ramin AGHABABAEI Tobias BRINK Lucas fRéROT Enrico MILANESE Civil Engineering department Materials Science Department école Polytechnique Fédérale de Lausanne department of Engineering-Mechanical Engineering Aarhus Universitet

In this review, we discuss our recent advances in modeling adhesive wear mechanisms using coarse-grained atomistic simulations. In particular, we present how a model pair potential reveals the transition from ductile shearing of an asperity to the formation of a debris particle. This transition occurs at a critical junction size, which determines the particle size at its birth. Atomistic simulations also reveal that for nearby asperities, crack shielding mechanisms result in a wear volume proportional to an effective area larger than the real contact area. As the density of microcontacts increases with load, we propose this crack shielding mechanism as a key to understand the transition from mild to severe wear. We conclude with open questions and a road map to incorporate these findings in mesoscale continuum models. Because these mesoscale models allow an accurate statistical representation of rough surfaces, they provide a simple means to interpret classical phenomenological wear models and wear coefficients from physics-based principles.

关键词： adhesive wear molecular dynamics continuum mechanics

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Infrared-active phonons in one-dimensional materials and their spectroscopic signatures

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npj Computational Materials 2023年第1期9卷 331-337页

作者： Norma Rivano Nicola Marzari Thibault Sohier Theory and Simulations of Materials(THEOS) École Polytechnique Fédérale de LausanneCH-1015 LausanneSwitzerland National Centre for Computational design and discovery of Novel Materials(MARVEL) École Polytechnique Fédérale de LausanneCH-1015 LausanneSwitzerland Laboratory for Materials Simulations Paul Scherrer Institut5232 Villigen PSISwitzerland Laboratoire Charles Coulomb(L2C) Universitéde MontpellierCNRSMontpellierFrance

dimensionality provides a clear fingerprint on the dispersion of infrared-active,polar-optical *** these phonons,the local dipoles parametrized by the Born effective charges drive the LO-TO splitting of bulk materials;this splitting actually breaks down in two-dimensional ***,we develop the theory for one-dimensional(1d)systems—nanowires,nanotubes,and atomic and polymeric *** an analytical model with the implementation of density-functional perturbation theory in 1d boundary conditions,we show that the dielectric splitting in the dispersion relations collapses as x^(2) log(x)at the zone *** dielectric properties and the radius of the 1d materials are linked by the present work to these red shifts,opening infrared and Raman characterization avenues.

关键词： dimensional splitting dielectric

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General invariance and equilibrium conditions for lattice dynamics in 1d,2d,and 3d materials

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npj Computational Materials 2022年第1期8卷 2280-2290页

作者： Changpeng Lin Samuel Poncé Nicola Marzari Theory and Simulation of Materials(THEOS) École Polytechnique Fédérale de LausanneCH-1015LausanneSwitzerland National Centre for Computational design and discovery of Novel Materials(MARVEL) École Polytechnique Fédérale de LausanneCH-1015LausanneSwitzerland European Theoretical Spectroscopy facility Institute of Condensed Matter and NanosciencesUniversitécatholique de LouvainChemin desÉtoiles 8B-1348Louvain-la-NeuveBelgium

The long-wavelength behavior of vibrational modes plays a central role in carrier transport,phonon-assisted optical properties,superconductivity,and thermomechanical and thermoelectric properties of ***,we present general invariance and equilibrium conditions of the lattice potential;these allow to recover the quadratic dispersions of flexural phonons in low-dimensional materials,in agreement with the phenomenological model for long-wavelength bending *** also prove that for any low-dimensional material the bending modes can have a purely out-of-plane polarization in the vacuum direction and a quadratic dispersion in the long-wavelength *** addition,we propose an effective approach to treat invariance conditions in crystals with non-vanishing Born effective charges where the long-range dipole-dipole interactions induce a contribution to the lattice potential and stress *** approach is successfully applied to the phonon dispersions of 158 two-dimensional materials,highlighting its critical relevance in the study of phonon-mediated properties of low-dimensional materials.

关键词： materials. lattice invariance

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Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

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npj Computational Materials 2019年第1期5卷 256-261页

作者： Nicolas G.Hörmann Zhendong Guo francesco Ambrosio Oliviero Andreussi Alfredo Pasquarello Nicola Marzari Theory and Simulation of Materials(THEOS) and National Centre for Computational Design and Discovery of Novel Materials(MARVEL)École Polytechnique Fédérale de Lausanne1015 LausanneSwitzerland Chair of Theoretical Chemistry Technische Universität München85748 GarchingGermany Chaire de Simulationàl’Echelle Atomique(CSEA) École Polytechnique Fédérale de Lausanne1015 LausanneSwitzerland department of Physics University of North TexasDentonTX 76207USA

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces,which is crucial for the design of a wide range of *** this work we present a rigorous and systematic study of the band alignment of semiconductors in aqueous solutions by contrasting a range of hybrid explicit/implicit models against explicit atomistic simulations based on density-functional *** find that consistent results are obtained provided that the first solvation shell is treated ***,the first molecular layer of explicit water is only relevant for the pristine surfaces without dissociatively adsorbed water,hinting at the importance of saturating the surface with quantum mechanical *** referencing the averaged electrostatic potentials of explicit and implicit water against vacuum,we provide absolute alignments,finding maximal differences of only~0.1–0.2 ***,the implicit reference potential is shown to exhibit an intrinsic offset of−0.33 V with respect to vacuum,which is traced back to the absence of an explicit water surface in the implicit *** results pave the way for accurate simulations of solid-liquid interfaces using minimalistic explicit/implicit models.

关键词： theory implicit explicit

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