相关论文: Understanding and reducing deleterious defects in …
The interactions between different layers in van der Waals heterostructures have a significant impact on the electronic and optical characteristics. By utilizing the intrinsic dipole moment of Janus transition metal dichalcogenides (TMDs),…
Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound defects that are more…
The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…
Radiation-induced defects can have a significant impact on the longevity and performance of semiconductor devices. We present an Atomistically Informed Device Engineering (AIDE) method that integrates first-principles defect properties and…
Blue phases (BPs) are liquid crystals made up by networks of defects, or disclination lines. While existing phase diagrams show a striking variety of competing metastable topologies for these networks, very little is known as to how to…
We develop a fast and accurate machine-learned interatomic potential for the Mo-Nb-Ta-V-W quinary system and use it to study segregation and defects in the body-centred cubic refractory high-entropy alloy MoNbTaVW. In the bulk alloy, we…
We have performed first-principles investigations on the native defects in the full Heusler alloys Co$_2$Ti$Z$ ($Z$ one of the group IV elements Si, Ge, Sn), determining their formation energies and how they influence the transport…
Bismide semiconductor materials and heterostructures are considered a promising candidate for the design and implementation of photonic, thermoelectric, photovoltaic, and spintronic devices. This work presents a detailed theoretical study…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
The electronic structure around a single As antisite in GaAs is investigated in bulk and near the surface both in the stable and the metastable atomic configurations. The most characteristic electronic structures of As antisite is the…
Despite its potential in the fields of optoelectronics and topological insulators, experimental electronic band structure studies of Bi-doped GaAs are scarce. The reason is the complexity of growth which tends to leave bulk and in…
Proton irradiation of both n-type and semi-insulating bulk samples of \b{eta}-Ga2O3 leads to the formation of one paramagnetic defect with spin S=1/2, monoclinic point symmetry, a g-tensor with principal values of gb=2.0313, gc=2.0079, ga*=…
GeSn has emerged as a promising semiconductor with optoelectronic functionality in the mid-infrared, with the potential of replacing expensive III-V technology for monolithic on-chip Si photonics. Multiple challenges to achieve…
The decoupling of epitaxial factors influencing on the dynamic instabilities of AlGaN/GaN metal-insulator semiconductor high electron mobility transistors is investigated. Three different sets of samples have been analyzed by means of…
Semiconductor core$-$shell nanowires based on the GaAs substrate are building blocks of many photonic, photovoltaic and electronic devices, thanks to the associated direct band-gap and the highly tunable optoelectronic properties. The…
Formation of twin boundaries during the growth of semiconductor nanowires is very common. However, the effects of such planar defects on the electronic and optical properties of nanowires are not very well understood. Here, we use a…
Nanoscale inhomogeneities are typical for numerous metallic alloys and crucially important for their practical applications. At the same time, stabilization mechanisms of such a state are poorly understood. We present a general overview of…
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…
Control of impurity concentrations in semiconducting materials is essential to device technology. Because of their intrinsic confinement, the properties of two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) are…
Metastable nanostructures are kinetically trapped in local energy minima featuring intriguing surface and material properties. To unleash their potential, there is a need for non-equilibrium processes capable of stabilizing a large range of…