58 citations · 257 across the 17 of their papers we have counts for
20 papers
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…
Magnification of Plasmon Resonances in Monolayer MoS 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…
The Effects of Ligand Substituents on the Character of Zn-Coordination in Zeolitic Imidazolate Frameworks
Joshua Edzards, Holger-Dietrich Saßnick, Ana Guilherme Buzanich +4
Due to their favorable properties and high porosity, zeolitic imidazolate frameworks (ZIFs) have recently received much limelight for key technologies such as energy storage, optoe…
Interlayer vibrational hybrid normal mode enabling molecular chiral phonons
Hanen Hamdi, Jannis Krumland, Ana M. Valencia +2
Organic/inorganic interfaces formed by monolayer substrates and conjugated molecular adsorbates are attractive material platforms leveraging the modularity of organic compounds tog…
Electronic Structure and Optical Properties of Tin Iodide Solution Complexes
Freerk Schütt, Ana M. Valencia, Caterina Cocchi
The emerging interest in tin-halide perovskites demands a robust understanding of the fundamental properties of these materials starting from the earliest steps of their synthesis.…
Vibronic Couplings and Temperature Effects in the Ultrafast Dynamics of a Charge-Transfer Complex
Matheus Jacobs, Jannis Krumland, Ana M. Valencia +1
The ultrafast dynamics of charge carriers in organic donor-acceptor interfaces are of primary importance to understanding the fundamental properties of these systems. In this work,…
Modeling the electronic structure of organic materials: A solid-state physicist's perspective
Caterina Cocchi, Michele Guerrini, Jannis Krumland +2
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The com…
Donors, Acceptors, and a Bit of Aromatics: Electronic Interactions of Molecular Adsorbates on hBN and MoS Monolayers
Giacomo Melani, Juan Pablo Guerrero-Felipe, Ana M. Valencia +3
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms…
Polarization Resolved Optical Excitation of Charge-Transfer Excitons in PEN:PFP Co-Crystalline Films: Limits of Non-Periodic Modelling
Darius Günder, Ana M. Valencia, Michele Guerrini +3
Charge-transfer excitons (CTX) at organic donor/acceptor interfaces are considered important intermediates for charge separation in photovoltaic devices. Crystalline model systems…
First-principles analysis of the optical properties of lead halide perovskite solution precursors
Giovanni Procida, Richard Schier, Ana M. Valencia +1
Lead halide perovskites (LHPs) are promising materials for opto-electronics and photovoltaics, thanks to favorable characteristics and low manufacturing costs enabled by solution p…
Formation of lead halide perovskite precursors in solution: Insight from electronic-structure theory
Richard Schier, Alejandro Conesa Rodriguez, Ana M. Valencia +1
Understanding the formation of lead halide (LH) perovskite solution precursors is crucial to gain insight into the evolution of these materials to thin films for solar cells. Using…
Long-Range Order Promotes Charge-Transfer Excitations in Donor/Acceptor Co-Crystals
Michele Guerrini, Ana M. Valencia, Caterina Cocchi
Electronic and optical properties of doped organic semiconductors are dominated by local interactions between donor and acceptor molecules. However, when such systems are in crysta…
Exploring organic semiconductors in solution: The effects of solvation, alkylization, and doping
Jannis Krumland, Ana M. Valencia, Caterina Cocchi
The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In th…
Optical Fingerprints of Polynuclear Complexes in Lead-Halide Perovskite Precursor Solutions
Ana M. Valencia, Oleksandra Shargaieva, Richard Schier +2
Solvent-solute interactions in precursor solutions of lead halide perovskites (LHP) critically impact the quality of solution-processed materials, as they lead to the formation of…
In situ functionalization of graphene
Kyrylo Greben, Sviatoslav Kovalchuk, Ana M. Valencia +7
While the basal plane of graphene is inert, defects in it are centers of chemical activity. An attractive application of such defects is towards controlled functionalization of gra…
Microscopic Insight into the Electronic Structure of BCF-Doped Oligothiophenes from \textit{Ab initio} Many-Body Theory
Richard Schier, Ana M. Valencia, Caterina Cocchi
Lewis acids like tris(pentafluorophenyl)borane (BCF) offer promising routes for efficient -doping of organic semiconductors. The intriguing experimental results achieved so far…
Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface
Matheus Jacobs, Jannis Krumland, Ana M. Valencia +3
Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing materials for opto-electronics. Interfacial charge transfer is primarily responsible for t…
Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules
Jannis Krumland, Ana M. Valencia, Stefano Pittalis +2
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomen…
Electronic and Optical Properties of Oligothiophene-F4TCNQ Charge-Transfer Complexes: The Role of Donor Conjugation Length
Ana M. Valencia, Caterina Cocchi
We investigate from first-principles many-body theory the role of the donor conjugation length in doped organic semiconductors forming charge-transfer complexes (CTCs) exhibiting p…
Impact of Polarity on the Anisotropic Diffusion of Conjugated Organic Molecules on (10-10) Zinc Oxide Surface
Mila Miletic, Karol Palczynski, Matheus Jacobs +3
We study the influence of polarity on the binding and diffusion of single conjugated organic molecules on the inorganic (10-10) zinc oxide surface by means of all-atom molecular dy…