arXiv subjects

Leo Miglio

Publications and source records attributed to Leo Miglio.

11 recordsLinked to original sources

arXiv2026

Interface stability of beta-Ga2O3 (100) on oxidized Si- and C-terminated 3C-SiC (001) substrates: a first-principles investigation

We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best structural and thermodynamic conditions. Using density functional theory calculations, we systematically investigate the interface configurations between beta-Ga2O3 (100) and both Si- and C-terminated 3C-SiC (001) substrates, considering realistic oxidation states that form at the SiC surface prior to epitaxial growth. Our analysis evaluates different stacking sequences and atomic-scale bonding arrangements, computing adhesion energies for various interface geometries to determine their relative thermodynamic stability. This work addresses the critical need for understanding beta-Ga2O3 integration on substrates with superior thermal conductivity, providing a theoretical framework for optimizing heteroepitaxial growth conditions in ultra-wide-bandgap power electronics applications.

cond-mat.mtrl-sci↗

arXiv2024

Interface energies of Ga2O3 phases with the sapphire substrate and the phase-locked epitaxy of metastable structures explained

Despite the extensive work carried out on the epitaxial growth of Ga2O3, a fundamental understanding of the nucleation of its different metastable phases is still lacking. Here we address the role of interface energies by Density Functional Theory calculations of alpha, beta and kappa Ga2O3 on (0001) Al2O3 substrates, and different Ga2O3 interlayers. In conjunction to surface energies and misfit strain contribution, we demonstrate that alpha Ga2O3 is the preferred phase in 2D islands, when the low growth temperatures and the high growth rates hinder 3D island nucleation. This quantitatively explains the phase-locking in Mist-CVD experiments

cond-mat.mtrl-sci↗

arXiv2024

Formation of Micrometer-Sized Textured Hexagonal Silicon Crystals via Nanoindentation

We present a comprehensive study on the formation of micrometer-sized, textured hexagonal diamond silicon (hd-Si) crystals via nanoindentation followed by annealing. Utilizing advanced characterization techniques such as polarized Raman spectroscopy, high-resolution transmission electron microscopy, and electron energy-loss spectroscopy, we demonstrate the successful transformation of silicon into high-quality hd-Si. The experimental results are further supported by first-principles calculations and molecular dynamics simulations. Notably, the hd-Si phase consists of nanometer-sized grains with slight misorientations, organized into large micrometer-scale textured domains. These findings underscore the potential of nanoindentation as a precise and versatile tool for inducing pressure-driven phase transformations, particularly for the stabilization of hexagonal silicon. The textured nature of hd-Si also presents a unique opportunity to tailor its optical properties, opening new avenues for its application in semiconductor and optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2021

In-plane selective area InSb-Al nanowire quantum networks

Strong spin-orbit semiconductor nanowires coupled to a superconductor are predicted to host Majorana zero modes. Exchange (braiding) operations of Majorana modes form the logical gates of a topological quantum computer and require a network of nanowires. Here, we develop an in-plane selective-area growth technique for InSb-Al semiconductor-superconductor nanowire networks with excellent quantum transport properties. Defect-free transport channels in InSb nanowire networks are realized on insulating, but heavily mismatched InP substrates by 1) full relaxation of the lattice mismatch at the nanowire/substrate interface on a (111)B substrate orientation, 2) nucleation of a complete network from a single nucleation site, which is accomplished by optimizing the surface diffusion length of the adatoms. Essential quantum transport phenomena for topological quantum computing are demonstrated in these structures including phase-coherent transport up to 10 $μ$m and a hard superconducting gap accompanied by 2$e$-periodic Coulomb oscillations with an Al-based Cooper pair island integrated in the nanowire network.

cond-mat.mes-hall↗

arXiv2020

Origin and nature of killer defects in 3C-SiC for power electronic applications by a multiscale atomistic approach

3C-SiC epitaxially grown on Si displays a large wealth of extended defects. In particular, single, double and triple stacking faults (SFs) are observed in several experiments to coexist. Overabundance of defects has so far limited the exploitation of 3C-SiC/Si for power electronics, in spite of its several ideal properties (mainly in terms of wide gap, high breakdown fields and thermal properties) and the possibility of a direct integration in the Si technology. Here we use a multiscale approach, based on both classical molecular dynamics (MD) simulations and first-principle calculations, to investigate in-depth the origin, nature and properties of most common 3C-SiC/Si(001) extended defects. Our MD simulations reveal a natural path for the formation of partial dislocation complexes terminating both double and triple SF's. MD results are used as input for superior DFT calculations, allowing us to better determine the core structure and to investigate electronic properties. It turns out that the partial dislocation complexes terminating double and triple SFs are responsible for the introduction of electronic states significantly filling the gap. On the other hand, individual partial dislocations terminating single SFs only induce states very close to the gap edge. We conclude that partial dislocation complexes, in particular the most abundant triple ones, are killer defects in terms of favoring leakage currents. Suggestions coming from theory/simulations for devising a strategy to lower their occurrence are discussed.

cond-mat.mtrl-sci↗

arXiv2020

Kinetic Control of Morphology and Composition in Ge/GeSn Core/Shell Nanowires

The growth of Sn-rich group-IV semiconductors at the nanoscale provides new paths for understanding the fundamental properties of metastable GeSn alloys. Here, we demonstrate the effect of the growth conditions on the morphology and composition of Ge/GeSn core/shell nanowires by correlating the experimental observations with a theoretical interpretation based on a multi-scale approach. We show that the cross-sectional morphology of Ge/GeSn core/shell nanowires changes from hexagonal to dodecagonal upon increasing the supply of the Sn precursor. This transformation strongly influences the Sn distribution as a higher Sn content is measured under the {112} growth front. Ab-initio DFT calculations provide an atomic-scale explanation by showing that Sn incorporation is favored at the {112} surfaces, where the Ge bonds are tensile-strained. A phase-field continuum model was developed to reproduce the morphological transformation and the Sn distribution within the wire, shedding light on the complex growth mechanism and unveiling the relation between segregation and faceting. The tunability of the photoluminescence emission with the change in composition and morphology of the GeSn shell highlights the potential of the core/shell nanowire system for opto-electronic devices operating at mid-infrared wavelengths.

cond-mat.mtrl-sci↗

arXiv2019

Strain engineering in Ge/GeSn core/shell nanowires

Strain engineering in Sn-rich group IV semiconductors is a key enabling factor to exploit the direct band gap at mid-infrared wavelengths. Here, we investigate the effect of strain on the growth of GeSn alloys in a Ge/GeSn core/shell nanowire geometry. Incorporation of Sn content in the 10-20 at.% range is achieved with Ge core diameters ranging from 50nm to 100nm. While the smaller cores lead to the formation of a regular and homogeneous GeSn shell, larger cores lead to the formation of multi-faceted sidewalls and broadened segregation domains, inducing the nucleation of defects. This behavior is rationalized in terms of the different residual strain, as obtained by realistic finite element method simulations. The extended analysis of the strain relaxation as a function of core and shell sizes, in comparison with the conventional planar geometry, provides a deeper understanding of the role of strain in the epitaxy of metastable GeSn semiconductors.

physics.app-ph↗

arXiv2019

Temperature-dependent stability of polytypes and stacking faults in SiC: reconciling theory and experiments

The relative stability of SiC polytypes, changing with temperature, has been considered a paradox for about thirty years, due to discrepancies between theory and experiments. Based on ab-initio calculations including van der Waals corrections, a temperature-dependent polytypic diagram consistent with the experimental observations is obtained. Results are easily interpreted based on the influence of the hexagonality on both cohesive energy and entropy. Temperature-dependent stability of stacking faults is also analyzed and found to be in agreement with experimental evidences. Our results suggest that lower temperatures during SiC crystal deposition are advantageous in order to reduce ubiquitous stacking faults in SiC-based power devices.

cond-mat.mtrl-sci↗

arXiv2016

Disentangling nonradiative recombination processes in Ge micro-crystals on Si substrates

We address nonradiative recombination pathways by leveraging surface passivation and dislocation management in micron-scale arrays of Ge crystals grown on deeply patterned Si substrates. The time decay photoluminescence (PL) at cryogenic temperatures discloses carrier lifetimes approaching 45 ns in band-gap engineered Ge micro-crystals. This investigation provides compelling information about the competitive interplay between the radiative band-edge transitions and the trapping of carriers by dislocations and free surfaces. Furthermore, an in-depth analysis of the temperature dependence of the PL, combined with capacitance data and finite difference time domain modeling, demonstrates the effectiveness of GeO2 in passivating the surface of Ge and thus in enhancing the room temperature PL emission.

cond-mat.mtrl-sci↗

arXiv2013

Germanium crystals on silicon show their light

Germanium and silicon-germanium alloys have found entry into Si technology thanks to their compatibility with Si processing and their ability to tailor electronic properties by strain and band-gap engineering. Germanium's potential to extend Si functionalities, as exemplified by lasing action of strained-Ge on Si substrates, has brought the material back to attention. Yet despite these advances, non-radiative transitions, induced by crystal defects originating from the Ge/Si interface, continue to be a serious bottleneck. Here we demonstrate the drastic emission enhancement achieved via control and mitigation over the parasitic activity of defects in micronscale Ge/Si crystals. We unravel how defects affect interband luminescence and minimize their influence by controlling carrier diffusion with band-gap-engineered reflectors. We finally extended this approach designing efficient quantum well emitters. Our results pave the way for the large-scale implementation of advanced electronic and photonic structures unaffected by the ubiquitous presence of defects developed at epitaxial interfaces.

cond-mat.mtrl-sci↗

arXiv2012

Monolithic growth of ultra-thin Ge nanowires on Si(001)

Self-assembled Ge wires with a height of only 3 unit cells and a length of up to 2 micrometers were grown on Si(001) by means of a catalyst-free method based on molecular beam epitaxy. The wires grow horizontally along either the [100] or the [010] direction. On atomically flat surfaces, they exhibit a highly uniform, triangular cross section. A simple thermodynamic model accounts for the existence of a preferential base width for longitudinal expansion, in quantitative agreement with the experimental findings. Despite the absence of intentional doping, first transistor-type devices made from single wires show low-resistive electrical contacts and single hole transport at sub-Kelvin temperatures. In view of their exceptionally small and self-defined cross section, these Ge wires hold promise for the realization of hole systems with exotic properties and provide a new development route for silicon-based nanoelectronics.

cond-mat.mtrl-sci↗