Related papers: New structural model for GeO2/Ge interface: A firs…
A new method which allows one to study multiple coherent reflection/transmissions by partially transparent interfaces, (e.g., in multi-layer mesoscopic structures or grain boundaries in high-Tc's), in the framework of the quasiclassical…
The performance of an organic-semiconductor device is critically determined by the geometric alignment, orientation, and ordering of the organic molecules. While an organic multilayer eventually adopts the crystal structure of the organic…
Crystallographic orientation analysis revealed that DyNi2 grew epitaxially on Ni, whereas NdNi2 does not. To elucidate the microscopic origin of this contrasting behavior, we constructed atomistic models of Ni/Rare-earth (RE)Ni2 interfaces…
The ability to follow Moore's Law has been the basis of the tremendous success of the semiconductor industry in the past decades. To date, the greatest challenge for device scaling is the required replacement of silicon dioxide-based gate…
We analyze the electrostatic interactions between a single graphene layer and a SiO$_2$ susbtrate, and other materials which may exist in its environment. We obtain that the leading effects arise from the polar modes at the SiO$_2$ surface,…
An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}:…
Al2O3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. Al2O3 films deposited on semiconductors usually exhibit amorphous due to lattice mismatch. Compared to two-dimensional graphene, MoS2 is a typical…
Using combination of Density Functional Theory and Monte Carlo simulation, we study the phase stability and electronic properties of two dimensional hexagonal composites of boron nitride and graphene, with a goal to uncover the role of the…
The alpha/beta interface in Ti-6Al-2Sn-4Zr-6Mo (Ti-6246) is investigated via centre of symmetry analysis, both as-grown and after 10% cold work. Semi-coherent interface steps are observed at a spacing of 4.5 +/-1.13 atoms in the as-grown…
Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO$_2$-H$_2$O interface, in particular, has been the subject of a number of studies on account of its…
Interfaces between materials play a crucial role in the performance of most devices. However, predicting the structure of a material interface is computationally demanding due to the vast configuration space, which requires evaluating an…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Simple binary oxide glasses can exhibit a compression behavior distinct from that of their crystalline counterparts. In this study, we employed high-pressure X-ray absorption spectroscopy coupled to the diamond anvil cell to investigate in…
Ultrawide bandgap (UWBG) semiconductors are promising for next-generation power electronics, largely attributed to their substantial bandgap and exceptional breakdown electric field. Rutile GeO2 (r-GeO2) emerges as a promising alternative,…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
The structural properties of amorphous GeO$_2$, a prototypical network glass, were investigated under ambient to high pressure using reverse Monte Carlo simulations based on reported structure factors from in situ high-pressure neutron…
The ability to control materials properties through interface engineering is demonstrated by the appearance of conductivity at the interface of certain insulators, most famously the {001} interface of the band insulators LaAlO$_{3}$ and…
Interfaces between two topological insulators are of fundamental interest in condensed matter physics. Inspired by experimental efforts, we study interfacial processes between two slabs of BiSbTeSe2 (BSTS) via first principles calculations.…
We measured the magnetoresistance of the 2D electron liquid formed at the (111) LaAlO$_3$/SrTiO$_3$ interface. The hexagonal symmetry of the interface is manifested in a six-fold crystalline component appearing in the anisotropic…
The formation of conducting channels of Ti${}_4$O${}_7$ inside TiO${}_2$-based memristors is believed to be the origin for the change in electric resistivity of these devices. While the properties of the bulk materials are reasonably known,…