Related papers: Structure and Stability of Two Dimensional Phospho…
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method…
Lattice {\em Kirigami}, ultra-light metamaterials, poly-disperse aggregates, ceramic nano-lattices, and two-dimensional (2-D) atomic materials share an inherent structural discreteness, and their material properties evolve with their shape.…
Defects such as oxygen vacancy are widely considered to be critical for the performance of HfO2-based devices, and yet atomistic mechanisms underlying various exotic effects such as wake-up and fluid imprint remain elusive. Here, guided by…
Using density functional tight-binding theory, we investigated the elastic properties and deformation and failure behaviors of pristine and defective carbon-phosphide (CP) monolayers subjected to uniform uniaxial tensile strain along…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
The application of strain to 2D materials allows manipulating the electronic, magnetic, and thermoelectric properties. These physical properties are sensitive to slight variations induced by tensile and compressive strain and to the…
Blue phosphorene -- two-dimensional, hexagonal-structured, semiconducting phosphorus -- has gained attention as it is considered easier to synthesize on metal surfaces than its allotrope, black phosphorene. Recent studies report different…
Using the first-principles GW-Bethe-Salpeter equation method, here we study the excited-state properties, including quasi-particle band structures and optical spectra, of phosphorene, a two-dimensional (2D) atomic layer of black phosphorus.…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
The structure and polarization of the as-yet hypothetical Ruddlesden-Popper compound Pb$_2$TiO$_4$ are investigated within density-functional theory. Zone enter phonons of the high-symmetry K$_2$NiF$_4$-type reference structure, space group…
Carbon nanosheets are mechanically stable free-standing two-dimensional materials with a thickness of ~1 nm and well defined physical and chemical properties. They are made by radiation induced cross-linking of aromatic self-assembled…
Exfoliated black phosphorus has recently emerged as a new two-dimensional crystal that, due to its peculiar and anisotropic crystalline and electronic band structures, may have potentially important applications in electronics,…
In this letter, we show that a new class of two-dimensional phosphorus allotropes can be constructed via assembling the previously proposed ultrathin metastable phosphorus nanotube into planar structures in different stacking orientations.…
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…
A framework is developed to allow emulsification to be used to fabricate functional structures from, and study the properties of, pristine layered nanosheets. Liquid-exfoliated few-layer graphene and MoS2 are demonstrated to stablize…
Electric and thermoelectric properties of strictly monolayer MoS$_2$ films, which are grown using a novel micro-cavity based CVD growth technique, have been studied under diverse environmental and annealing conditions. Resistance of a…
The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
We report the growth of undoped and Fe (2 and 5 at. percentage) doped molybdenum oxide thin films on c-plane of sapphire substrate using pulsed laser ablation. X-ray diffraction results show that the films are oriented in (100) direction…
The two-dimensional layer of molybdenum disulfide (MoS2) has recently attracted much interest due to its direct-gap property and potential applications in optoelectronics and energy harvesting. However, the synthetic approach to obtain high…