Related papers: Direct observation of structural phase transformat…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
Aiming to improve fabrication protocols for boron nitride and graphene (h-BNG) lateral heterostructures, we studied the growth of h-BNG thin films on platinum and their behavior in an oxygen environment. We employed a surface science…
Recently, Cu-substituted lead apatite LK-99 was reported to have room-temperature ambient-pressure superconductivity. Here we utilize density functional theory (DFT) total energy and harmonic phonon calculations to investigate the…
Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was…
We investigated the structural evolution of electrochemically fabricated Pd nanowires $\textit{in situ}$ by means of grazing-incidence transmission small- and wide-angle x-ray scattering (GTSAXS and GTWAXS), x-ray fluorescence (XRF) and…
Using combined experimental and computational approaches we show that at 43 GPa and 1300 K gallium phosphide adopts the super-Cmcm structure, here indicated with its Pearson notation oS24. First-principles enthalpy calculations demonstrate…
In this study we investigated by means of density functional theory calculations the adsorption geometry and bonding mechanism of a single thymine (C$_5$H$_6$N$_2$O$_2$) molecule on Cu(110) surface. In the most stable energetic…
Using a gold (111) surface as a substrate we have grown in situ by molecular beam epitaxy an atom-thin, ordered, two-dimensional multi-phase film. Its growth bears strong similarity with the formation of silicene layers on silver (111)…
The surface potential and the efficiency of interfacial charge transfer are extremely important for designing future semiconductor devices based on the emerging two-dimensional (2D) phosphorene. Here, we directly measured the strongly…
Low-dimensional materials, due to their versatile properties are very interesting for numerous electronics and optoelectronics applications. Recently rediscovered black phosphorus, with a graphite-like structure can be exfoliated up to the…
Phosphorus is a crucial element for the development of life, but so far P-bearing molecules have been detected only in a few astrophysical objects, hence its interstellar chemistry is almost totally unknown. Here we show new detections of…
Two-dimensional (2D) chromium-sulfides are synthesized by molecular beam epitaxy using graphene as a substrate. Structure characterization by employing scanning tunneling microscopy and low energy electron diffraction indicates that there…
In this work we study the intercalation of monolayer phosphorene with nitrogen, lithium and calcium for exploring prospects of spintronic applications. The electronic and the magnetic properties of the intercalated structure are…
The large family of layered transition-metal dichalcogenides is widely believed to constitute a second family of two-dimensional (2D) semiconducting materials that can be used to create novel devices that complement those based on graphene.…
In this work, we employed \textit{ab initio} methods combined with evolutionary algorithms for searching stable structures for fluorine in the terapascal (TPa) regime. We performed several structural searches using the USPEX code, at…
Structural colors are produced by wavelength-dependent scattering of light from nanostructures. While living organisms often exploit phase separation to directly assemble structurally colored materials from macromolecules, synthetic…
Boron nitride (BN) is a material with outstanding technological promise because of its exceptional thermochemical stability, structural, electronic and thermal conductivity properties, and extreme hardness. Yet, the relative thermodynamic…
The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire…
Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still…