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The epitaxial growth of the polar GaP(100) on the nonpolar Si(100) substrate suffers from inevitable defects at the antiphase domain boundaries, resulting from mono-atomic steps on the Si(100) surface. Stabilization of Si(100) substrate…
Semiconductor heterostructure is a critical building block for modern semiconductor devices. However, forming semiconductor heterostructures of lattice-mismatch has been a great challenge for several decades. Epitaxial growth is infeasible…
The structural and electronic properties of the LaAlO3/Si(001) interface are determined using state-of-the-art electronic structure calculations. The atomic structure differs from previous proposals, but is reminiscent of La adsorption…
The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calculated employing density-functional theory. Based on these…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
The formation of atomic wires via pseudomorphic step-edge decoration on vicinal silicon surfaces has been analyzed for Ga on the Si(112) surface using Scanning Tunneling Microscopy and Density Functional Theory calculations. Based on a…
Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a…
The integration of III-V on silicon is still a hot topic as it will open up a way to co-integrate Si CMOS logic with photonic vices. To reach this aim, several hurdles should be solved, and more particularly the generation of antiphase…
Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline…
In situ morphological investigation of the {105} faceted Ge islands on the Si(001) surface (hut clusters) have been carried out using an ultra high vacuum instrument integrating a high resolution scanning tunnelling microscope and a…
Semiconductor-superconductor hybrid systems have outstanding potential for emerging high-performance nanoelectronics and quantum devices. However, critical to their successful application is the fabrication of high-quality and reproducible…
The atomistic structure of the graphene buffer layer on Si-terminated SiC is studied using a modified environment-dependent interatomic potential (EDIP). The investigation of equilibrium state by conjuguate gradients suffers from a complex…
Epitaxial Al/GaAs/Al structures having controlled thickness of high-quality GaAs and pristine interfaces have been fabricated using a wafer-bonding technique. III-V semiconductor/Al structures are grown by molecular beam epitaxy on III-V…
The electronic and magnetic properties of Fe/GaAs(001) magnetic junctions are investigated using first-principles density-functional calculations. Abrupt and intermixed interfaces are considered, and the dependence of charge transfer,…
Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling such interfaces poses a significant challenge, since a…
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all…
Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…
Heterostructures combining topological and non-topological materials constitute the next frontier in the effort to incorporate topological insulators (TIs) into functional electronic devices. We show that the properties of the interface…
Pentagon is one of the most beautiful geometric structures in nature, but it is rarely seen simply because five-fold symmetry is mathematically forbidden in a 2D or 3D periodic lattices. Fortunately, pentagon as a structural element is…
Using empirical scheme, atomic structure of a new exotic class of silicon nanoclusters was elaborated upon the central icosahedral core (Si-IC) and pentagonal petals (Si-PP) growing from Si-IC vertexes. It was shown that Si-IC/Si-PP…