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We experimentally demonstrate a sigmoidal variation of the composition profile across semiconductor heterointerfaces. The wide range of material systems (III-arsenides, III-antimonides, III-V quaternary compounds, III-nitrides) exhibiting…
The pseudopotential method is used to derive electron hole structures in a suprathermal plasma having a regularized $\kappa$ probability distribution function background. The regularized character allows the exploration of small $\kappa$…
Two dimensional electron gases (2DEGs) formed at the interfaces of oxide heterostructures draw considerable interest owing to their unique physics and potential applications. Growing such heterostructures on conventional semiconductors has…
Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
When semi-infinite phononic crystals (PCs) are in contact, localized modes may exist at their boundary. The central question is generally to predict their existence and to determine their stability. With the rapid expansion of the field of…
The hexagonal superconductor SrPtAs exhibits time-reversal-symmetry breaking below $T_c$, hinting at an unconventional pairing state. Therefore, the symmetry of the underlying crystal is important for the classification of possible gap…
II-VI and III-V tetrahedral semiconductors have significant potential for novel optoelectronic applications. In the present work, some of the optical and electronic properties of these groups of semiconductors have been studied using a…
Hybrid semiconductor-ferromagnetic insulator heterostructures are interesting due to their tunable electronic transport, self-sustained stray field and local proximitized magnetic exchange. In this work, we present lattice matched hybrid…
Weyl and Dirac (semi)metals in three dimensions have robust gapless electronic band structures. Their massless single-body energy spectra are protected by symmetries such as lattice translation, (screw) rotation and time reversal. In this…
We report the crystal structure of a new polymorph of Ca$_3$P$_2$, and an analysis of its electronic structure. The crystal structure was determined through Rietveld refinements of powder synchrotron x-ray diffraction data. Ca$_3$P$_2$ is…
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes…
It has recently been demonstrated that it is possible to open a gap in a magnetic Weyl semimetal, while preserving the chiral anomaly along with the charge conservation and translational symmetries, which all protect the gapless nodes in a…
Following significant progress in the visualization and characterization of Majorana end modes in hybrid systems of semiconducting nanowires and superconducting islands, much attention is devoted to the investigation of the electronic…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
A pi-conjugated {C}3h-oligomer involving three dithienylethylene branches bridged at the meta positions of a central benzenic core has been synthesized and deposited either on the Si(100) surface or on the HOPG surface. On the silicon…
Topological semimetals are gapless states of matter which have robust and unique electromagnetic responses and surface states. In this paper, we consider semimetals which have point like Fermi surfaces in various spatial dimensions…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
Without our ability to model and manipulate the band structure of semiconducting materials, the modern digital computer would be impractically large, hot, and expensive. In the undergraduate QM curriculum, we studied the effect of spatially…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…