arXiv subjects

Michele Capra

Publications and source records attributed to Michele Capra.

3 recordsLinked to original sources

arXiv2026

Bottom-up realization of a type-II organic-TMD heterointerface: Pentacene on monolayer WS2

Stacked van der Waals heterostructures based on transition metal dichalcogenides (TMDs) exhibit a rich variety of exotic interfacial phenomena. Substituting one component with an organic semiconductor (OSC) enables the design of hybrid heterostructures with tunable functionalities for optoelectronic, photovoltaic, and spintronic applications. In this work, exploiting scanning tunneling spectroscopy (STS), photoemission orbital tomography (POT) and G0W0 electronic structure calculations, we experimentally and theoretically demonstrate the self-assembly of an ordered single layer of pentacene (5A) above monolayer WS2, exhibiting a type-II (staggered) band alignment in the hybrid 5A/WS2 interface. Central to this result is the synthesis of extended, atomically flat WS2 - an essential prerequisite for a highly ordered and electronically homogeneous OSC/TMD interface - which can only be reliably achieved via bottom-up growth, most notably molecular beam epitaxy (MBE). We realize this by leveraging Au(111) as an atomically clean and conductive sample for epitaxial growth - a necessary requirement for reliable and comparable STS/POT characterizations. The high quality of the synthesized heterostructure, together with its type-II band alignment, establishes pentacene/WS2 as a model system for orbital-resolved studies of charge transfer, energy-level renormalization, and non-equilibrium interfacial processes in hybrid organic-inorganic-2D heterostructures.

cond-mat.mtrl-sci↗

arXiv2025

Intrinsic defects as a source of $\textit{n}$-type conductivity in CrSBr

Understanding and controlling native defects is essential for unlocking the full potential of two-dimensional magnetic semiconductors. Here, angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations are used to explore the electronic properties of bulk CrSBr. ARPES measurements reveal clear signatures of conduction band filling in as-grown crystals, indicative of unintentional doping. An analysis of intrinsic defects based on density functional theory (DFT) identifies chromium interstitials ($Cr_i$) stabilized between CrSBr layers as the most favorable shallow donors. Bromine-on-sulfur antisites ($Br_S$) and bromine vacancies ($V_{Br}$) are also found to act as potential donors, albeit with deeper ionization energies. Our results shed light on the origin of unintentional $\textit{n}$-type doping of CrSBr and pave the way for new strategies for defect control and electronic property tuning in this van der Waals magnet.

cond-mat.mtrl-sci↗

arXiv2025

Electronic structure reorganization in MPS3 via d-shell-selective alkali metal doping

Semiconducting two-dimensional (2D) antiferromagnetic (AFM) transition-metal thiophosphates (MPS3) offer promising opportunities for spintronic applications due to their highly tunable electronic properties. While alloying and intercalation have been shown to modulate ground states, the role of d-shell filling in governing these transitions remains insufficiently understood. Here, we investigate electron doping effects in MPS3 using angle-resolved photoemission spectroscopy (ARPES), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT+U). Lithium and cesium deposition are employed to induce doping across different MPS3 compounds. We identify two distinct doping mechanisms: in MnPS3, electrons are primarily donated to the P2S6 ligand clusters, with negligible Mn 2p core-level shifts and no major changes in the valence band. In contrast, FePS3, CoPS3, and NiPS3 exhibit clear reductions in transition-metal oxidation states, with a 1.0 eV reduction in spin-orbit splitting for Co upon doping. ARPES on CoPS3 reveals a 400 meV shift of Co-derived bands towards higher binding energies and new dispersive states up to 1 eV above the valence band maximum, indicating metallic behavior. These results establish a direct correlation between d-shell filling and doping response, highlighting alkali metal doping as a tunable route to tailor the electronic and magnetic properties of 2D AFM semiconductors for spintronic applications.

cond-mat.mtrl-sci↗