The stability of two-dimensional (2D) layers and membranes is subject of a long standing theoretical debate. According to the so called Mermin-Wagner theorem, long wavelength fluctuations destroy the long-range order for 2D crystals. Similarly, 2D membranes embedded in a 3D space have a tendency to be crumpled. These dangerous fluctuations can, however, be suppressed by anharmonic coupling between bending and stretching modes making that a two-dimensional membrane can exist but should present strong height fluctuations. The discovery of graphene, the first truly 2D crystal and the recent experimental observation of ripples in freely hanging graphene makes these issues especially important. Beside the academic interest, understanding the mechanisms of stability of graphene is crucial for understanding electronic transport in this material that is attracting so much interest for its unusual Dirac spectrum and electronic properties. Here we address the nature of these height fluctuations by means of straightforward atomistic Monte Carlo simulations based on a very accurate many-body interatomic potential for carbon. We find that ripples spontaneously appear due to thermal fluctuations with a size distribution peaked around 70 \AA which is compatible with experimental findings (50-100 \AA) but not with the current understanding of stability of flexible membranes. This unexpected result seems to be due to the multiplicity of chemical bonding in carbon.

Intrinsic ripples in graphene

Squeezed states of the electromagnetic field have been generated by nondegenerate four-wave mixing due to Na atoms in an optical cavity. The optical noise in the cavity, comprised of primarily vacuum fluctuations and a small component of spontaneous emission from the pumped Na atoms, is amplified in one quadrature of the optical field and deamplified in the other quadrature. These quadrature components are measured with a balanced homodyne detector. The total noise level in the deamplified quadrature drops below the vacuum noise level.

Observation of squeezed states generated by four-wave mixing in an optical cavity

The III-nitrides include the semiconductors AlN, GaN and InN, which have band gaps spanning the entire UV and visible ranges. Thin films of III-nitrides are used to make UV, violet, blue and green light-emitting diodes and lasers, as well as solar cells, high-electron mobility transistors (HEMTs) and other devices. However, the film growth process gives rise to unusually high strain and high defect densities, which can affect the device performance. X-ray diffraction is a popular, non-destructive technique used to characterize films and device structures, allowing improvements in device efficiencies to be made. It provides information on crystalline lattice parameters (from which strain and composition are determined), misorientation (from which defect types and densities may be deduced), crystallite size and microstrain, wafer bowing, residual stress, alloy ordering, phase separation (if present) along with film thicknesses and superlattice (quantum well) thicknesses, compositions and non-uniformities. These topics are reviewed, along with the basic principles of x-ray diffraction of thin films and areas of special current interest, such as analysis of non-polar, semipolar and cubic III-nitrides. A summary of useful values needed in calculations, including elastic constants and lattice parameters, is also given. Such topics are also likely to be relevant to other highly lattice-mismatched wurtzite-structure materials such as heteroepitaxial ZnO and ZnSe.

https://iopscience.iop.org/article/10.1088/0034-4885/72/3/036502/pdf

X-ray diffraction of III-nitrides

Polymer and life science applications of a technique that combines atomic force microscopy (AFM) and infrared (IR) spectroscopy to obtain nanoscale IR spectra and images are reviewed. The AFM-IR spectra generated from this technique contain the same information with respect to molecular structure as conventional IR spectroscopy measurements, allowing significant leverage of existing expertise in IR spectroscopy. The AFM-IR technique can be used to acquire IR absorption spectra and absorption images with spatial resolution on the 50 to 100 nm scale, versus the scale of many micrometers or more for conventional IR spectroscopy. In the life sciences, experiments have demonstrated the capacity to perform chemical spectroscopy at the sub-cellular level. Specifically, the AFM-IR technique provides a label-free method for mapping IR-absorbing species in biological materials. On the polymer side, AFM-IR was used to map the IR absorption properties of polymer blends, multilayer films, thin films for active devices such as organic photovoltaics, microdomains in a semicrystalline polyhydroxyalkanoate copolymer, as well as model pharmaceutical blend systems. The ability to obtain spatially resolved IR spectra as well as high-resolution chemical images collected at specific IR wavenumbers was demonstrated. Complementary measurements mapping variations in sample stiffness were also obtained by tracking changes in the cantilever contact resonance frequency. Finally, it was shown that by taking advantage of the ability to arbitrarily control the polarization direction of the IR excitation laser, it is possible to obtain important information regarding molecular orientation in electrospun nanofibers.

https://journals.sagepub.com/doi/pdf/10.1366/12-06804

AFM-IR: Combining Atomic Force Microscopy and Infrared Spectroscopy for Nanoscale Chemical Characterization

Identifying two-dimensional layered materials in the monolayer limit has led to discoveries of numerous new phenomena and unusual properties. We introduced elemental silicon during chemical vapor deposition growth of nonlayered molybdenum nitride to passivate its surface, which enabled the growth of centimeter-scale monolayer films of MoSi2N4 This monolayer was built up by septuple atomic layers of N-Si-N-Mo-N-Si-N, which can be viewed as a MoN2 layer sandwiched between two Si-N bilayers. This material exhibited semiconducting behavior (bandgap ~1.94 electron volts), high strength (~66 gigapascals), and excellent ambient stability. Density functional theory calculations predict a large family of such monolayer structured two-dimensional layered materials, including semiconductors, metals, and magnetic half-metals.

Chemical vapor deposition of layered two-dimensional MoSi2N4 materials

A theoretical study of Al1−xGaxN, based on the full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties, and nonlinear behavior of the compound with the change in the Ga concentration. It is found that the bandgap decreases with the increase in Ga. A maximum value of 5.50 eV is determined for the bandgap of pure AlN, which reaches a minimum value of 3.0 eV when Al is completely replaced by Ga. The static index of refraction and dielectric constant decreases with the increase in the bandgap of the material, assigning a high index of refraction to pure GaN when compared to pure AlN. The refractive index drops below 1 for higher energy photons, larger than 14 eV. The group velocity of these photons is larger than the vacuum velocity of light. This astonishing result shows that at higher energies the optical properties of the material shifts from linear to nonlinear. Furthermore, frequency dependent reflectivity and absorption coefficients...

/pdf/ab-initio-study-of-the-bandgap-engineering-of-al1-xgaxn-for-122uowfp9r.pdf

Ab initio study of the bandgap engineering of Al1−xGaxN for optoelectronic applications

Toward development of high-performance perovskite solar cells based on CH3NH3GeI3 using computational approach

A theoretical study of Al(1-x)Ga(x)N, based on full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties and non-linear behavior of the compound with the variation of Ga concentration. It is found that the bandgap decreases with the increase of Ga in Al(1-x)Ga(x)N. A maximum value of 5.5 eV is determined for the bandgap of pure AlN which reaches to minimum value of 3.0 eV when Al is completely replaced by Ga. The static index of refraction and dielectric constant decreases with the increase in bandgap of the material, assigning a high index of refraction to pure GaN when compared to pure AlN. The refractive index drops below 1 for photon energies larger than 14 eV results group velocity of the incident radiation higher than the vacuum velocity of light. This astonishing result shows that at higher energies the optical properties of the material shifts from linear to non-linear. Furthermore, frequency dependent reflectivity and absorption coefficients show that peak value of the absorption coefficient and reflectivity shifts towards lower energy in the UV spectrum with the increase in Ga concentration. This comprehensive theoretical study of the optoelectronic properties of the alloys is presented for the first time which predicts that the material can be effectively used in the optical devices working in the visible and UV spectrum.

/pdf/ab-initio-study-of-the-bandgap-engineering-of-al-1-x-ga-x-n-42g0as9811.pdf

Ab-initio study of the bandgap engineering of Al(1-x)Ga(x)N for optoelectronic applications

Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC

We report theoretical calculations based on ab initio total-energy calculations within the density functional theory to determine the structural, elastic, and electronic properties for several MoN phases. Among the five crystallographic structures that have been investigated, the hexagonal phases have been found to be more stable than the cubic ones. The calculated equilibrium structural parameters are in agreement with the available experiment results. It was found that ${\ensuremath{\delta}}_{3}\text{\ensuremath{-}}\mathrm{Mo}\mathrm{N}$ has the highest bulk modulus compared to the other structures studied here. Charge distributions and density of states are reported to understand the bonding in the different phases. Although MoN is a metal, we found that its bonding presents a large ionic component.

Souraya Goumri-Said

Papers

Ab initio study of the bandgap engineering of Al1−xGaxN for optoelectronic applications

Toward development of high-performance perovskite solar cells based on CH3NH3GeI3 using computational approach

Ab-initio study of the bandgap engineering of Al(1-x)Ga(x)N for optoelectronic applications

Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC

Structure and mechanical stability of molybdenum nitrides: A first-principles study