Related papers: Realized Stable BP-N at Ambient Pressure by Phosph…
Black phosphorus (BP) offers considerable promise for infrared and visible photonics. Efficient tuning of the bandgap and higher subbands in BP by modulation of the Fermi level or application of vertical electric fields has been previously…
Could electrons stabilize ferroelectric polarization in unpolarized system? Basically, electron doping was thought to be contrary to polarization due to the well-known picture that the screening effect on Coulomb interaction diminishes…
We report the stability and electronic structures of the boron nitride nanotubes (BNNTs) with diameters below 4 A by semi-empirical quantum mechanical molecular dynamics simulations and ab initio calculations. Among them (3,0), (3,1),…
Atomic layers of black phosphorus (P) isolated from its layered bulk make a new two-dimensional (2D) semiconducting crystal with sizable direct bandgap, high carrier mobility, and promises for 2D electronics and optoelectronics. However,…
This paper reports a few-layer black phosphorus thickness pattern fabricated by a top-down nanofabrication approach. This was achieved by a new wet etching process that can etch selected regions of few-layer black phosphorus with an atomic…
Two new methods to produce nanopowders of B12P2 boron subphosphide by self-propagating high-temperature synthesis have been proposed. Bulk polycrystalline B12P2 with microhardness of HV = 35(3) GPa and stability in air up to 1300 K has been…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…
Bottom-up fabrication of graphene antidot lattices (GALs) has previously yielded atomically precise structures with sub-nanometer periodicity. Focusing on this type of experimentally realized GAL, we perform density functional theory…
Finding an effective and controllable way to create a sizable energy gap in graphene-based systems has been a challenging topic of intensive research. We propose that the hybrid of boron nitride and graphene (h-BNC) at low BN doping serves…
Doped semiconductors are a central and crucial component of all integrated circuits. By using a combination of white light and a focused laser beam, and exploiting hBN defect states, heterostructures of hBN/Graphene/hBN are photodoped…
Graphene phonons are measured as a function of electron doping via the addition of potassium adatoms. In the low doping regime, the in-plane carbon G-peak hardens and narrows with increasing doping, analogous to the trend seen in graphene…
Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have performed atomically-resolved electron energy-loss spectroscopy to detect individual…
Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…
Evolutionary algorithms (EA) coupled with Density Functional Theory (DFT) calculations have been used to predict the most stable hydrides of phosphorous (PHn, n = 1-6) at 100, 150 and 200 GPa. At these pressures phosphine is unstable with…
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting…
We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…
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…