Related papers: Interfacial Reconstructions and Engineering in III…

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…

The interface between semiconductors and ion-conducting electrolytes is characterised by charge distributions and potential drops that vary substantially with the evolution of surface states. These surface states at the very interface to…

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…

We theoretically investigate the role of the dielectric mismatch between materials on the energy levels and recombination energies of a core-shell nanowire. Our results demonstrate that when the dielectric constant of the core material is…

Superconductivity has recently been observed in Sr-doped NdNiO2 films grown on SrTiO3. Whether it is caused by or related to the interface remains an open question. To address this issue, we use density functional theory calculation and…

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…

We report anomalous behavior in the energy dispersion of a three-electron double-quantum-dot hybrid qubit and argue that it is caused by atomic-scale disorder at the quantum-well interface. By employing tight-binding simulations, we…

Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…

Dense arrays of semiconductor quantum dots are currently employed in highly efficient quantum dot lasers for data communications and other applications. Traditionally, the electronic properties of such quantum nanostructures have been…

Induced charge-density (ICD) oscillations at the Cu(111) surface caused by an external impurity are studied within linear response theory. The calculation takes into account such properties of the Cu(111) surface electronic structure as an…

Quantum dot light-emitting diodes (QLEDs) are promising building blocks for prospective lighting and display applications. Despite the significant advancements achieved towards increasing the efficiency and brightness levels of QLEDs, the…

This work presents a combined analytical and simulation-based study of a 3D-integrated quantum chip architecture. We model a flip-chip-inspired structure by stacking two superconducting qubits fabricated on separate high-resistivity silicon…

Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…

We extend our ensemble density functional approach to quantum Hall systems to include non-collinear spins to study charge-spin textures in inhomogeneous quantum Hall systems. We have studied the edge reconstruction in quantum dots at unit…

Nanomaterials with core-shell architectures are prominent examples of strain-engineered materials, where material properties can be designed by fine-tuning the misfit strain at the interface. Here, we elucidate the full 3D atomic structure…

For a quantum dot (QD) in the intermediate regime between integrable and fully chaotic, the widths of single-particle levels naturally differ by orders of magnitude. In particular, the width of one strongly coupled level may be larger than…

Emergence of topological states in strongly correlated systems, particularly two-dimensional (2D) transition-metal dichalcogenides, offers a platform for manipulating electronic properties in quantum materials. However, a comprehensive…

Electrochemical kinetics at electrode-electrolyte interfaces limit performance of devices including fuel cells and batteries. While the importance of moving beyond Butler-Volmer kinetics and incorporating the effect of electronic density of…

We develop a layered quantum computer architecture, which is a systematic framework for tackling the individual challenges of developing a quantum computer while constructing a cohesive device design. We discuss many of the prominent…

Electrocatalytic CO$_2$RR is an interfacial process, involving a minimum of three phases at the contact point of gaseous CO$_2$ with the electrodic surface and the liquid electrolyte. As a consequence, surface chemistry at composite…