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Based on {\em ab initio} density functional calculations, we propose $\gamma$-P and $\delta$-P as two additional stable structural phases of layered phosphorus besides the layered $\alpha$-P (black) and $\beta$-P (blue) phosphorus…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
Water's ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established that protons show an affinity to the air-water interface, a…
Amorphous insulating oxides play a significant role in the contemporary electronic industry. Understanding the band alignment of heterogeneous interfaces containing amorphous structures helps to better control the carrier transport property…
The ion-lipid interface in Langmuir monolayers of Dipalmitoylphosphatidylcholine (DPPC) on pure water and 10 mM solutions of Na+ and K+ at different [K+]/[Na+] (a), atom/atom ratios, were studied initially by Surface Pressure (p) versus…
The ability to perform efficient electrical spin injection from ferromagnetic metals into two-dimensional semiconductor crystals based on transition metal dichalcogenide monolayers is a prerequisite for spintronic and valleytronic devices…
Halogenated aromatic molecules assemble on surfaces forming both hydrogen and halogen bonds. Even though these systems have been intensively studied on flat metal surfaces, high-index vicinal surfaces remain challenging, as they may induce…
Moir\'e superlattices of van der Waals heterostructures provide a powerful new way to engineer the electronic structures of two-dimensional (2D) materials. Many novel quantum phenomena have emerged in different moir\'e heterostructures,…
Charged colloidal monolayers at the interface between water and air (or oil) are used in a large number of chemical, physical and biological applications. Although a considerable experimental and theoretical effort has been devoted in the…
The precise incorporation of a phosphorus atom into a silicon surface is essential for the fabrication of nanoelectronic devices in which the active area is formed from single impurities. The most accurate approach employs scanning…
Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile…
We theoretically studied the interface states of liquid surface waves propagating through the heterojunctions formed by a bottom with one-dimensional periodic undulations. Via considering the periodic structure as a homogeneous one, our…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…
This work reports an ESR study of low energy, low fluence phosphorus ion implantation into silicon in order to observe the activation of phosphorus donors placed in close proximity to the Si-SiO2 interface. Electrical measurements, which…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic…
In the search for new renewable energy to replace fossil fuels, Hydrogen is one of the most promising candidates for clean energy production. But cheap Hydrogen separation and storage is still a big challenge. Photoelectrochemical devices…
This study presents a comprehensive investigation of hybrid interfaces formed by monolayer MoS$_2$ coupled with the organic molecules perylene (P), perylene diimide (PDI), and perylene orange (PO). Using density functional theory, we…
The equilibrium silica liquid-liquid interface between the high-density liquid (HDL) phase and the low-density liquid (LDL) phase is examined using molecular-dynamics simulation. The structure, thermodynamics, and dynamics within the…