Related papers: High-pressure polymeric nitrogen allotrope with th…
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…
The high-pressure and high-temperature behaviors of sodium chloride (NaCl) have the fundamental and application significance to the high pressure physics and chemistry. To explore the reactivity of NaCl at high pressure and high…
The electronic structure and functionality of 2D materials is highly sensitive to structural morphology, opening the possibility for manipulating material properties, but also making predictable and reproducible functionality challenging.…
We used ab initio random structure searching (AIRSS) to investigate polymorphism in C3N4 carbon nitride as a function of pressure. Our calculations reveal new framework structures, including a particularly stable chiral polymorph of space…
A constant increase in the need of clean energy demands more innovation from the research community. Active and stable materials that can make use of the solar radiation to promote different reactions are the cornerstone of emerging…
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…
Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…
A high-yield production of high-quality boron-nitride nanotubes (BNNTs) was reported recently in several publications. A boron-rich material is evaporated by a laser or plasma in a nitrogen-rich atmosphere to supply precursor gaseous…
Atomically thin black phosphorus (BP) is a promising two-dimensional material for fabricating electronic and optoelectronic nano-devices with high mobility and tunable bandgap structures. However, the charge-carrier mobility in few-layer…
The burgeoning interest in 2D black phosphorus (bP) contributes to expand its applications in countless fields. In the present study, 2D bP is used as a support for homogeneously dispersed palladium nanoparticles directly grown on it by a…
We systematically investigated the geometric, electronic and thermoelectric (TE) properties of bulk black phosphorus (BP) under strain. The hinge-like structure of BP brings unusual mechanical responses such as anisotropic Young's modulus…
The biphenylene network (BPN) is a notable achievement in recent fabrication endeavors for conceiving new 2D materials. The stability of its boron nitride counterpart, BN-BPN, has been confirmed through numerical investigations. In this…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
We present a new method to synthesize bulk indium nitride by means of a simple solid-state chemical reaction carried out under hydrostatic high pressure/high temperature conditions in a multi-anvil apparatus, not involving gases or solvents…
Black phosphorus (BP) is a two-dimensional layered material composed of phosphorus atoms. Recently, it was demonstrated that external perturbations such as an electric field close the band gap in few-layer BP, and can even induce a band…
In a very recent accomplishment, the two-dimensional form of Biphenylene network (BPN) has been successfully fabricated [Fan et al., Science, 372, 852-856 (2021)]. Motivated by this exciting experimental result on 2D layered BPN structure,…
A high-efficient one-step synthesis of cubic gauche polymeric nitrogen was developed just by thermal treatment of KN3 powders. The Raman and infrared spectra confirm the formation of polymeric nitrogen networks. Thermogravimetric…
Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as $\alpha$-, $\beta$-, and $\gamma$-PN, respectively) with fantastic structures and properties are predicted based on first-principles calculations. The $\alpha$-PN and…
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 crystals are emerging materials for nanoelectronics. Development of the field requires candidate systems with both a high carrier mobility and, in contrast to graphene, a sufficiently large electronic bandgap. Here we…