C. Cocchi

Rational Design of Low-Dimensional Hybrid Organic/Inorganic Interfaces for Enhanced Second-Harmonic Generation

Michele Guerrini, Muhammad Sufyan Ramzan, Caterina Cocchi

Hybrid interfaces formed by push-pull organic molecules physisorbed on two-dimensional (2D) semiconductors provide a structurally tunable platform for engineering second-harmonic g…

Multiscale Quasiparticle Electronic Structure and Excitonic Properties of CdSe Nanoclusters

Surender Kumar, Martin Thümmler, Alexander Croy +2

Quantum confinement in stoichiometric $Cd_{n} Se_{n}$ nanoclusters dramatically attenuates electronic screening, driving a delicate, size-dependent competition between…

All-Optical Control of Interfacial Polarization in MoS $_{2}$ /WSe $_{2}$ Heterobilayers

Muhammad Sufyan Ramzan, Giancarlo Soavi, Caterina Cocchi

All-optical tuning of van der Waals heterostructures with coherent radiation offers a promising path toward ultrafast memory and optoelectronic devices. In the first-principles fra…

cond-mat.mtrl-sci2026★ 1 cited

Scalable Cyclic Olefin Copolymer Encapsulation for High Optical Quality of TMD Monolayers

Suprova Das, Md Tarik Hossain, Zlata Fedorova +8

Monolayer transition metal dichalcogenides (TMDs) combine a direct bandgap, strongly bound excitons, and pronounced second-order optical nonlinearity, which makes them promising ma…

Janus MoSSe/WSSe Heterobilayers as Selective Photocatalysts for Water Splitting

Mostafa Torkashvand, Saeedeh Sarabadani Tafreshi, Caterina Cocchi +1

Identifying materials that simultaneously straddle the water redox potentials and possess an intrinsic electric field is crucial for achieving high solar-to-hydrogen (STH) efficien…

cond-mat.mtrl-sci2026★ 1 cited

Optical properties of Fermi polarons in a GaInP/MoSe2 monolayer heterostructure

Hangyong Shan, Max Waldherr, Diksha Diksha +15

Engineering optical properties, such as luminescence purity and charge transfer, is crucial for harnessing the application potential of atomically thin transition metal dichalcogen…

Photoluminescence Quenching in WSe $_{2}$ via p-Doping Induced by Functionalized Rylene Dyes

Ana M. Valencia, Theresa Kuechle, Maximiliam Tomoscheit +6

Hybrid heterostructures combining transition metal dichalcogenides (TMDs) with light-harvesting dyes are promising materials for next-generation optoelectronics. Yet, controlling a…

Atomistic Origin of Photoluminescence Quenching in Colloidal MoS2 and WS2 Nanoplatelets

Surender Kumar, Markus Fröhlich, Stefan Velja +8

Large chemical tunability and strong light-matter interactions make colloidal transition metal dichalcogenide (TMD) nanostructures particularly suitable for light-emitting applicat…

Edge Magnetism in Colloidal MoS2 Triangular Nanoflakes

Surender Kumar, Stefan Velja, Muhammad Sufyan Ramzan +1

The control of localized magnetic domains at the nanoscale holds great promise for next-generation spintronic applications. Colloidal transition metal dichalcogenides nanostructure…

Unveiling the Role of Solvents in DBTTF:HATCN Ternary Cocrystals

Ana M. Valencia, Lisa Schraut-May, Marie Siegert +7

Donor-acceptor (D:A) cocrystals offer a promising platform for next-generation optoelectronic applications, but the impact of residual solvent molecules on their properties remains…

Ab initio X-ray Near-Edge Spectroscopy of Sodium-Based Multi-Alkali Antimonides

Chung Xu, Richard Schier, Caterina Cocchi

Multi-alkali antimonides (MAAs) are promising materials for vacuum electron sources. While sodium-based MAAs have demonstrated superior characteristics for ultrabright electron sou…

Ultrafast Photoexcitation of Semiconducting Photocathode Materials

Hilde Bellersen, Michele Guerrini, Caterina Cocchi

Cs-based semiconductors like $C s_{3} Sb$ and $C s_{2} Te$ are currently used as photocathodes in particle accelerators. Their performance as electron sources critically…

Electronic and optical excitations of K-Sb and Na-Sb crystals

Richard Schier, Caterina Cocchi

Recent advances in experimental techniques and computational methods have significantly expanded the family of alkali antimonides, a class of semiconducting materials used as photo…

Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and its Derivatives

Joshua Edzards, Julia Santana Andreo, Holger-Dietrich Saßnick +1

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technologic…

Electronic and optical properties of computationally predicted Na-K-Sb crystals

Chung Xu, Richard Schier, Caterina Cocchi

Thanks to their favorable electronic and optical properties, sodium-potassium-antimonides are an emerging class of crystals used as photocathodes in particle accelerators. The pers…

Thermodynamic stability and vibrational properties of multi-alkali antimonides

Julia Santana-Andreo, Holger-Dietrich Saßnick, Caterina Cocchi

Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the q…

First-Principle Characterization of Structural, Electronic, and Optical Properties of Tin-Halide Monomers

Freerk Schütt, Ana M. Valencia, Caterina Cocchi

The growing interest in tin-halide semiconductors for photovoltaic applications demands an in-depth knowledge of the fundamental properties of its constituents, starting from the s…

Electronic properties of MoSe $_{2}$ nanowrinkles

Stefan Velja, Jannis Krumland, Caterina Cocchi

Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optica…

Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization

Joshua Edzards, Holger-Dietrich Saßnick, Julia Santana Andreo +1

The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and…

Magnification of Plasmon Resonances in Monolayer MoS $_{2}$ via Conjugated Molecular Adsorbates

Juan Pablo Guerrero-Felipe, Ana M. Valencia, . C. Cocchi

The adsorption of carbon-conjugated molecules represents an established route to tune the electronic and optical properties of transition metal dichalcogenide (TMDC) monolayers. He…

Impact of Ligand Substitution and Metal Node Exchange in the Electronic Properties of Scandium Terephthalate Frameworks

Holger-Dietrich Saßnick, Fabiana Machado Ferreira De Araujo, Joshua Edzards +1

The search for sustainable alternatives to established materials is a sensitive topic in materials science. Due to their unique structural and physical characteristics, the composi…

Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface

Matheus Jacobs, Karen Fidanyan, Mariana Rossi +1

Electron dynamics at weakly bound interfaces of organic/inorganic materials are easily influenced by large-amplitude nuclear motion. In this work, we investigate the effects of dif…

Composition-dependent absorption of radiation in semiconducting MSi2Z4 Monolayers

Muhammad Sufyan Ramzan, Tomasz Woźniak, Agnieszka Kuc +1

The recent synthesis of MoSi2N4 material, along with theoretical predictions encompassing the entire family of chemical analogs, has opened up a new array of low-dimensional materi…