arXiv subjects

Corsin Battaglia

Publications and source records attributed to Corsin Battaglia.

13 recordsLinked to original sources

arXiv2026

Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab

With ever-increasing computational capabilities, robust and automated research workflows have become essential for orchestrating large numbers of interdependent simulations. However, significant technical expertise is still required to configure execution environments, define calculation inputs, interpret outputs, and manage the complexity of parallel code execution on remote machines. To address these challenges, we developed AiiDAlab, a Jupyter-based web platform powered by the AiiDA computational infrastructure that provides a framework for managing and automating computational workflows while ensuring reproducibility through full provenance tracking. Through a collection of open-source user-friendly applications, AiiDAlab enables scientists to set up, execute, and analyze complex computational workflows without interacting directly with the underlying technical details, allowing them to focus on their research questions. In this paper, we discuss how AiiDAlab has matured over the past few years, expanding beyond computational materials science and its AiiDA origins. We present recent developments towards integrating with electronic laboratory notebooks (ELNs) for FAIR-compliant data management, adoption in large-scale facilities for secure access to experimental data and analytical tools, and applications in educational settings. Together with community-driven efforts to simplify onboarding, improve access to computational resources, and support large-scale data workflows, these advancements position AiiDAlab as a powerful platform for accelerating scientific discovery and fostering collaboration across disciplines.

cs.DC↗

arXiv2014

Strong interlayer coupling in van der Waals heterostructures built from single-layer chalcogenides

Semiconductor heterostructures are the fundamental platform for many important device applications such as lasers, light-emitting diodes, solar cells and high-electron-mobility transistors. Analogous to traditional heterostructures, layered transition metal dichalcogenide (TMDC) heterostructures can be designed and built by assembling individual single-layers into functional multilayer structures, but in principle with atomically sharp interfaces, no interdiffusion of atoms, digitally controlled layered components and no lattice parameter constraints. Nonetheless, the optoelectronic behavior of this new type of van der Waals (vdW) semiconductor heterostructure is unknown at the single-layer limit. Specifically, it is experimentally unknown whether the optical transitions will be spatially direct or indirect in such hetero-bilayers. Here, we investigate artificial semiconductor heterostructures built from single layer WSe2 and MoS2 building blocks. We observe a large Stokes-like shift of ~100 meV between the photoluminescence peak and the lowest absorption peak that is consistent with a type II band alignment with spatially direct absorption but spatially indirect emission. Notably, the photoluminescence intensity of this spatially indirect transition is strong, suggesting strong interlayer coupling of charge carriers. The coupling at the hetero-interface can be readily tuned by inserting hexagonal BN (h-BN) dielectric layers into the vdW gap. The generic nature of this interlayer coupling consequently provides a new degree of freedom in band engineering and is expected to yield a new family of semiconductor heterostructures having tunable optoelectronic properties with customized composite layers.

cond-mat.mes-hall↗

arXiv2014

MoS2 P-type Transistors and Diodes Enabled by High Workfunction MoOx Contacts

The development of low-resistance source/drain contacts to transition metal dichalcogenides (TMDCs) is crucial for the realization of high-performance logic components. In particular, efficient hole contacts are required for the fabrication of p-type transistors with MoS2, a model TMDC. Previous studies have shown that the Fermi level of elemental metals is pinned close to the conduction band of MoS2, thus resulting in large Schottky barrier heights for holes with limited hole injection from the contacts. Here, we show that substoichiometric molybdenum trioxide (MoOx, x<3), a high workfunction material, acts as an efficient hole injection layer to MoS2 and WSe2. In particular, we demonstrate MoS2 p-type field-effect transistors and diodes by using MoOx contacts. We also show drastic on-current improvement for p-type WSe2 FETs with MoOx contacts over devices made with Pd contacts, which is the prototypical metal used for hole injection. The work presents an important advance in contact engineering of TMDCs and will enable future exploration of their performance limits and intrinsic transport properties.

cond-mat.mtrl-sci↗

arXiv2013

Angular behavior of the absorption limit in thin film silicon solar cells

We investigate the angular behavior of the upper bound of absorption provided by the guided modes in thin film solar cells. We show that the 4n^2 limit can be potentially exceeded in a wide angular and wavelength range using two-dimensional periodic thin film structures. Two models are used to estimate the absorption enhancement; in the first one, we apply the periodicity condition along the thickness of the thin film structure but in the second one, we consider imperfect confinement of the wave to the device. To extract the guided modes, we use an automatized procedure which is established in this work. Through examples, we show that from the optical point of view, thin film structures have a high potential to be improved by changing their shape. Also, we discuss the nature of different optical resonances which can be potentially used to enhance light trapping in the solar cell. We investigate the two different polarization directions for one-dimensional gratings and we show that the transverse magnetic polarization can provide higher values of absorption enhancement. We also propose a way to reduce the angular dependence of the solar cell efficiency by the appropriate choice of periodic pattern. Finally, to get more practical values for the absorption enhancement, we consider the effect of parasitic loss which can significantly reduce the enhancement factor.

physics.optics↗

arXiv2012

Light trapping in solar cells at the extreme coupling limit

We calculate the maximal absorption enhancement obtainable by guided mode excitation in a weakly absorbing dielectric slab over wide wavelength ranges. The slab mimics thin film silicon solar cells in the low absorption regime. We consider simultaneously wavelength-scale periodicity of the texture, small thickness of the film, modal properties of the guided waves and their confinement to the film. Also we investigate the effect of the incident angle on the absorption enhancement. Our calculations provide tighter bounds for the absorption enhancement but still significant improvement is possible. Our explanation of the absorption enhancement can help better exploitation of the guided modes in thin film devices.

physics.optics↗

arXiv2012

Scanning tunneling microscopy at multiple voltage biases of stable "ring-like" Ag clusters on Si(111)-(7$\times$7)

Since more than twenty years it is known that deposition of Ag onto Si(111)-(7\times7) leads under certain conditions to the formation of so-called "ring-like" clusters, that are particularly stable among small clusters. In order to resolve their still unknown atomic structure, we performed voltage dependent scanning tunneling microscopy (STM) measurements providing interesting information about the electronic properties of clusters which are linked with their atomic structure. Based on a structural model of Au cluster on Si(111)-(7\times7) and our STM images, we propose an atomic arrangement for the two most stable Ag "ring-like" clusters.

cond-mat.mtrl-sci↗

arXiv2009

Splitting in the Fermi surface of ZrTe_3: a surface charge density wave system

The electronic band structure and Fermi surface of ZrTe_3 was precisely determined by linearly polarized angle-resolved photoelectron spectroscopy. Several bands and a large part of the Fermi surface are found to be split by 100-200 meV into two parallel dispersions. Band structure calculations reveal that the splitting is due to a change of crystal structure near the surface. The agreement between calculation and experiment is enhanced by including the spin-orbit potential in the calculations, but the spin-orbit energy does not lead to a splitting of the bands. The dispersion of the highly nested small electron pocket that gives rise to the charge density wave is traceable even in the low-temperature gapped state, thus implying that the finite correlation length of the long-wavelength modulation leads to a smearing of the band back-folding.

cond-mat.str-el↗

arXiv2009

Structure and stability of the Si(331)-(12x1) surface reconstruction

We recently proposed a new structural model for the Si(331)-(12x1) surface reconstruction containing silicon pentamers as elementary structural building blocks. Using first-principles density-functional theory we here investigate the stability of a variety of adatom configurations and determine the lowest energy configuration. We also present a detailed comparison of the energetics between our model for Si(331)-(12x1) and the adatom-tetramer-interstitial model for Si(110)-(16x2), which shares the same structural building blocks.

cond-mat.mtrl-sci↗

arXiv2008

Atomically precise Si(331)-(12x1) surfaces

Si(331)-(12x1) is the only confirmed planar silicon surface with a stable reconstruction located between (111) and (110). We have optimized the annealing sequence and are able to obtain almost defect free, atomically precise surface areas approaching micrometer dimensions. The unprecedented perfection of the surface combined with its pronounced structural anisotropy makes it a promising candidate to serve as template for the growth of self-assembled one-dimensional nanostructure arrays.

cond-mat.other↗

arXiv2008

Elementary structural building blocks encountered in silicon surface reconstructions

Driven by the reduction of dangling bonds and the minimization of surface stress, reconstruction of silicon surfaces leads to a striking diversity of outcomes. Despite this variety even very elaborate structures are generally comprised of a small number of structural building blocks. We here identify important elementary building blocks and discuss their integration into the structural models as well as their impact on the electronic structure of the surface.

cond-mat.other↗

arXiv2008

A new structural model for the Si(331)-(12x1) reconstruction

A new structural model for the Si(331)-(12x1) reconstruction is proposed. Based on scanning tunneling microscopy images of unprecedented resolution, low-energy electron diffraction data, and first-principles total-energy calculations, we demonstrate that the reconstructed Si(331) surface shares the same elementary building blocks as the Si(110)-(16x2) surface, establishing the pentamer as a universal building block for complex silicon surface reconstructions.

cond-mat.other↗

arXiv2008

Stability and structure of atomic chains on Si(111)

We study the stability and structure of self-assembled atomic chains on Si(111) induced by monovalent, divalent and trivalent adsorbates, using first-principles total-energy calculations and scanning tunneling microscopy. We find that only structures containing exclusively silicon honeycomb or silicon Seiwatz chains are thermodynamically stable, while mixed configurations, with both honeycomb and Seiwatz chains, may be kinetically stable. The stability and structure of these atomic chains can be understood using a surprisingly simple electron-counting rule.

cond-mat.other↗

arXiv2005

Fermi surface induced lattice distortion in NbTe$_2$

The origin of the monoclinic distortion and domain formation in the quasi two-dimensional layer compound NbTe$_2$ is investigated. Angle-resolved photoemission shows that the Fermi surface is pseudogapped over large portions of the Brillouin zone. Ab initio calculation of the electron and phonon bandstructure as well as the static RPA susceptibility lead us to conclude that Fermi surface nesting and electron-phonon coupling play a key role in the lowering of the crystal symmetry and in the formation of the charge density wave phase.

cond-mat.str-el↗