Related papers: Band bending profile and band offset extraction at…
Hybrid inorganic-organic semiconductor interfaces are of interest for new photovoltaic devices operating above the Shockley-Queisser limit. Predicting energy band alignment at the interfaces is crucial for their design, but represents a…
Band-resolved frequency modulation spectroscopy is a common method to measure weak signals of radiative ensembles. When the optical depth of the medium is large, the signal drops exponentially and the technique becomes ineffective. In this…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
Hydrogen is one of the most promising candidates for clean energy production. Photoelectrochemical devices look promising for the decomposition of the water molecule into 2H$_2$ + O$_2$. Oxynitrides, like the solid solution…
The band offsets and the chemical bonding at the interfaces between (-201) $\beta$-Ga$_2$O$_3$ and Al$_2$O$_3$ polymorphs are studied through hybrid functional calculations. For alumina, we consider four representative phases, i.e.,…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
Alkali-metal adsorption on the surface of materials is widely used for in situ surface electron doping, particularly for observing unoccupied band structures by angle-resolved photoemission spectroscopy (ARPES). However, the effects of…
GeSn-based SWIR lasers featuring imaging, sensing, and communications has gained dynamic development recently. However, the existing SiGeSn/GeSn double heterostructure lacks adequate electron confinement and is insufficient for room…
We examine the possibility of intrinsic interface states bound to the plane of In-Sb chemical bonds at InAs/AlSb interfaces. Careful parameterization of the bulk materials in the frame of the extended basis spds^* tight-binding model and…
The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However, despite decades of study, the inability to separate surface…
In IV-VI semiconductor heterojunctions with band-inversion, such as those made of Pb$_{1-x}$Sn$_{x}$Te or Pb$_{1-x}$Sn$_{x}$Se, interface states are properly described by a two-band model, predicting the appearance of a Dirac cone in single…
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…
We develop a phase-space ab-initio formalism to compute Ballistic Electron Emission Spectroscopy current-voltage I(V)'s in a metal-semiconductor interface. We consider injection of electrons into the conduction band for direct bias ($V>0$)…
Flat bands - single-particle energy bands - in tight-binding networks have attracted attention due to the presence of macroscopic degeneracies and their extreme sensitivity to perturbations. This makes them natural candidates for emerging…
The systematic diagnosis of band topology enabled by the method of "symmetry indicators" underlies the recent advances in the search for new materials realizing topological crystalline insulators. Such an efficient method has been missing…
The natural and true band profiles at heterojunctions formed by hexagonal Si$_x$Ge$_{1-x}$ alloys are investigated by a variety of methods: density functional theory for atomic geometries, approximate quasiparticle treatments for electronic…
Ultrawide bandgap semiconductor gallium oxide (Ga2O3) and its polymorphs have recently attracted increasing attention across physics, materials science, and electronics communities. In particular, the self-organized formation of the…
We use many-body perturbation theory, the state-of-the-art method for band gap calculations, to compute the band offsets at the Si/SiO$_2$ interface. We examine the adequacy of the usual approximations in this context. We show that (i) the…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
The epitaxial growth of crystalline oxides on semiconductors provides a pathway to introduce new functionalities to semiconductor devices. Key to electrically coupling crystalline oxides with semiconductors to realize functional behavior is…