相关论文: Band Structure Engineering in Highly Crystalline O…
The electronic bandstructure of a solid is a collection of allowed bands separated by forbidden bands, revealing the geometric symmetry of the crystal structures. Comprehensive knowledge of the bandstructure with band parameters explains…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
In this article, the electronic band structure $\beta-(Al_xGa_{1-x})_2O_3$ alloy system is calculated with $\beta-Ga_2O_3$ as the bulk crystal. The technique of band unfolding is implemented to obtain the effective bandstructure…
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…
A survey is presented of current investigations of the impact of band structure effects on various aspects of the interaction of charged particles with real solids. The role that interband transitions play in the decay mechanism of bulk…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more…
Our curiosity-driven desire to "see" chemical bonds dates back at least one-hundred years, perhaps to antiquity. Sweeping improvements in the accuracy of measured and predicted electron charge densities, alongside our largely bondcentric…
High-harmonic generation has emerged as a pivotal process in strong-field physics, yielding extreme ultraviolet radiation and attosecond pulses with a wide range of applications. Furthermore, its emergent connection with the field of…
One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two-dimensionally in the first few molecular layers near the dielectric interface.…
The nature of delocalization in a 1D system ruled by a tight-binding Hamiltonian is investigated. Using a local evaluation of the ground state energy, it is shown that the range of the delocalization effects is rather limited. The method is…
Strain engineering is a versatile method to boost the carrier mobility of two-dimensional materials-based electronics and optoelectronic devices. In addition, strain is ubiquitous during device fabrication via material deposition on a…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
The existence of shell structure and the accompanying high degeneracy of electronic levels leads to the possibility of strong superconducting pairing in metallic nanoclusters with N~100-1000 delocalized electrons. The most favorable cases…
Semiconductivity and superconductivity are remarkable quantum phenomena that have immense impact on science and technology, and materials that can be tuned, usually by pressure or doping, to host both types of quantum states are of great…
Orbital degeneracy of the electronic conduction band edge in silicon is a potential roadblock to the storage and manipulation of quantum information involving the electronic spin degree of freedom in this host material. This difficulty may…
Synthetic crystal lattices provide ideal environments for simulating and exploring the band structure of solid-state materials in clean and controlled experimental settings. Physical realisations have, so far, dominantly focused on…
Density functional theory applied to a simple ionic material, MgO, is used as a model system to clarify several aspects of electronic driven mechanism to compensate for the diverging electrostatic potential in the polar structures. We…
Deformation band patterning in single crystals is investigated using a finite strain crystal viscoplasticity model based on the evolution of dislocation densities. In the presence of strong latent hardening and weak rate dependence, the…
Organic semiconductors are promising materials for cheap, scalable and sustainable electronics, light-emitting diodes and photovoltaics. For organic photovoltaic cells, it is a challenge to find compounds with suitable properties in the…