Charge state of the O-2 molecule during silicon oxidation through hybrid functional calculations

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Drift-Diffusion Simulations of Charge Transport and Trap Dynamics in Organic Semiconductor Materials

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Polymeric semiconductors have gained significant attention in the field of organic electronics due to their unique properties and potential applications. Through their ability to transport charge carriers and to absorb or emit light, they have attracted mu ...

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The Berry curvature dipole (BCD) is a key parameter that describes the geometric nature of energy bands in solids. It defines the dipole-like distribution of Berry curvature in the band structure and plays a key role in emergent nonlinear phenomena. The th ...

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Surfactant behavior and limited incorporation of indium during in situ doping of GeSn grown by molecular beam epitaxy

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GeSn is a promising group-IV semiconductor material for on-chip Si photonics devices and high-mobility transistors. These devices require the use of doped GeSn regions, achieved preferably in situ during epitaxy. From the electronic valence point of view, ...

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Synthesis and Characterization of Functionalized Spacer Cations for the Incorporation in Layered Perovskites

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Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

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Interface connection of functionalized carbon nanotubes for efficient and stable perovskite solar cells

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Automated mixing of maximally localized Wannier functions into target manifolds

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Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...

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Hierarchy of quasisymmetries and degeneracies in the CoSi family of chiral crystal materials

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In materials, certain approximated symmetry operations can exist in a lower-order approximation of the effective model but are good enough to influence the physical responses of the system, and these approximated symmetries were recently dubbed "quasisymme ...

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Tungsten oxide-based materials have unique and intriguing properties as photoanode materials for solar energy conversion. The first part of the thesis focuses on the use of WO3 photoanodes for the oxidation of 5-(hydroxymethyl)furfural (HMF). Chapter one l ...

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Charging and Electric Field Effects on Hydrogen Molecules Physisorbed on Graphene

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Molecular hydrogen adsorbed on graphene was investigated by analyzing rotational excitation spectra obtained with a gate-tunable scanning tunneling microscope (STM). Through the shift of the rotational excitation energy, the tunability of physisorbed H2 on ...

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Can dd excitations mediate pairing?

Christophe Berthod, Francesco Barantani

The Cu-3d states in the high-T-c cuprates are often described as a single band of 3d(x2-y2) states, with the other four 3d states having about 2 to 3 eV higher energy due to the lower-than-octahedral crystal field at the copper sites. However, excitations ...

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Correlated insulator collapse due to quantum avalanche via in-gap ladder states

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The significant discrepancy observed between the predicted and experimental switching fields in correlated insulators under a DC electric field far-from-equilibrium necessitates a reevaluation of current microscopic understanding. Here we show that an elec ...

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