Related papers: Band offsets at the crystalline/amorphous silicon …
We report valence and conduction band alignments and offsets for heterojunctions between CdCr2Se4, an n-type ferromagnetic semiconductor, and the non-magnetic materials Si and GaAs, evaluated using density functional theory. We explore…
The valence band offsets (VBO) for the \b{eta}-type A3B6 layered compounds depending on the thickness of the crystals have been investigated from the first principles, based on the density functional theory. To simulate the structure of a…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
A theoretical study of the band gap reduction under tensile stress is performed and validated through experimental measurements. First-principles calculations based on density functional theory (DFT) are performed for uniaxial stress…
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…
We perform a first principles investigation of Si/ZnS interface properties for the [111], [100], and [110] directions, including single-substitution polar-compensated interfaces. The asymmetry of general interface directions poses known…
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…
Utilizing three-terminal tunnel emission of ballistic electrons and holes, we have developed a method to self-consistently measure the bandgap of semiconductors and band discontinuities at semiconductor heterojunctions without any…
Hydrogenated amorphous silicon (a-Si:H) has garnered considerable attention in the semiconductor industry, particularly for its use in solar cells and passivation layers for high performance silicon solar cells, owing to its exceptional…
Organic semiconductors are attractive building blocks for electronic devices due to their low cost and flexibility. Furthermore, heterostructures with type-II band alignments can efficiently separate photogenerated charges via a charge…
SrHfO3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. SrHfO3/GaAs interface has attracted attention due to its unique properties. In this paper, the interface properties of (001) SrHfO3/GaAs are investigated…
We measure charge transport in hydrogenated amorphous silicon (a-Si:H) using a nanometer scale silicon MOSFET as a charge sensor. This charge detection technique makes possible the measurement of extremely large resistances. At high…
Silicon spintronics requires injection of spin-polarized carriers into Si. An emerging approach is direct electrical injection from a ferromagnetic semiconductor - EuO being the prime choice. Functionality of the EuO/Si spin contact is…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
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…
Hybrid superconductor-semiconductor devices are currently one of the most promising platforms for realizing Majorana zero modes. Their topological properties are controlled by the band alignment of the two materials, as well as the…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
We performed ab initio simulations aimed at identifying the atomistic and electronic structure origin of the high valence and conduction band, and band gap tunability of halide perovskites. We found that the two key ingredients are the…
A comprehensive study of the structural, electronic, and optical properties of lead-free perovskites has been carried out by means of first principles method based on DFT. The calculations are performed for the compound of the type A2BX6…
We present a semi-analytical theoretical kp-study of the energy structure and optical transitions in spherical core-shell InP/ZnSe nanocrystals. We use the eight-band Kane model and the six-band Luttinger Hamiltonian in the spherical…