Related papers: Point defects on III-V semiconductor surfaces
Quantitative description of charge transport across tunneling and break-junction devices with novel superconductors encounters some problems not present, or not as severe for traditional superconducting materials. In this work, we explain…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
The electronic properties of the cleavage InAs(110) surface are studied using a semi-empirical tight-binding method which employs an extended atomic-like basis set. We calculate the surface electronic band structure which is studied as a…
Topological defects are found in a variety of systems, and their existence are robust under perturbations due to their topological nature. Here we introduce a new type of topological defects found in electromagnetic waves: topological spin…
Colloidal quantum dots (QDs) of group III-V are considered as promising candidates for next-generation environmentally friendly light emitting devices, yet there appears to be only limited understanding of the underlying electronic and…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Many new types of sensing or imaging surfaces are based on periodic thin films. It is explained how the response of those surfaces to partially coherent fields can be fully characterized by a set of functions in the wavenumber spectrum…
Cryogenic scanning tunneling microscopy was employed in combination with density-functional theory calculations to explore quantum dots made of In adatoms on the InAs(110) surface. Each adatom adsorbs at a surface site coordinated by one…
We have calculated formation energies and position of the defect levels for all native defects and for a variety of donor and acceptor impurities employing first-principles total-energy calculations. An analysis of the numerical results…
Reverse biasing triple-junction GaInP/Ga(In)As/Ge solar cells may affect their performance by the formation of permanent shunts even if the reverse breakdown voltage is not reached. In previous works, it was observed that, amid the three…
The chapter combines analytical (statistical-thermodynamic and kinetic) with numerical (Kubo-Greenwood-formalism-based) approaches used to ascertain an influence of the configurations of point (impurities, vacancies) and line (grain…
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…
We present an in-depth analysis of the atomic and electronic structure of the quasi one-dimensional (1D) surface reconstruction of Ga on Si(112) based on Scanning Tunneling Microscopy and Spectroscopy (STM and STS), Rutherford…
Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and relaxation is investigated using the arsenic split…
Accurate ab-initio pseudopotential calculations within density functional theory in the LDA approximation have been performed for structural properties and stability of ZnSe/GaAs(001) defected heterostructures. There is a strong…
Point defects may introduce defect levels into the fundamental band gap of the host semiconductors that alter the electrical properties of the material. As a consequence, the in-gap defect levels and states automatically lower the threshold…
Structural and optical properties of MBE-grown GaAs(001) surface have been studied by reflection high-energy electron diffraction and single-wavelength ellipsometry under dynamic conditions of ramp heating after desorption of passivating…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface…
The spatial distribution of the local density of states (LDOS) at Mn acceptors near the (110) surface of p-doped InAs is investigated by Scanning Tunneling Microscopy (STM). The shapes of the acceptor contrasts for different dopant depths…