We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the one-electron states, (b) exact energy minimization and hence calculation of the exact Hellmann-Feynman forces after each molecular-dynamics step using preconditioned conjugate-gradient techniques, (c) accurate nonlocal pseudopotentials, and (d) Nos\'e dynamics for generating a canonical ensemble. This method gives perfect control of the adiabaticity of the electron-ion ensemble and allows us to perform simulations over more than 30 ps. The computer-generated ensemble describes the structural, dynamic, and electronic properties of liquid and amorphous Ge in very good agreement with experiment. The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition. We report a detailed analysis of the local structural properties and their changes induced by an annealing process. The geometrical, bonding, and spectral properties of defects in the disordered tetrahedral network are investigated and compared with experiment.

Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.

Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications

A new type of metallic electromagnetic structure has been developed that is characterized by having high surface impedance. Although it is made of continuous metal, and conducts dc currents, it does not conduct ac currents within a forbidden frequency band. Unlike normal conductors, this new surface does not support propagating surface waves, and its image currents are not phase reversed. The geometry is analogous to a corrugated metal surface in which the corrugations have been folded up into lumped-circuit elements, and distributed in a two-dimensional lattice. The surface can be described using solid-state band theory concepts, even though the periodicity is much less than the free-space wavelength. This unique material is applicable to a variety of electromagnetic problems, including new kinds of low-profile antennas.

/pdf/high-impedance-electromagnetic-surfaces-with-a-forbidden-3vtu72a5an.pdf

High-impedance electromagnetic surfaces with a forbidden frequency band

Photonic crystals are materials patterned with a periodicity in dielectric constant, which can create a range of 'forbidden' frequencies called a photonic bandgap. Photons with energies lying in the bandgap cannot propagate through the medium. This provides the opportunity to shape and mould the flow of light for photonic information technology.

Photonic crystals: putting a new twist on light

The term photonic crystals appears because of the analogy between electron waves in crystals and the light waves in artificial periodic dielectric structures. During the recent years the investigation of one-, two-and three-dimensional periodic structures has attracted a widespread attention of the world optics community because of great potentiality of such structures in advanced applied optical fields. The interest in periodic structures has been stimulated by the fast development of semiconductor technology that now allows the fabrication of artificial structures, whose period is comparable with the wavelength of light in the visible and infrared ranges.

http://ieeexplore.ieee.org/iel5/6354/16969/00781867.pdf

Photonic crystals

The ability to confine and control light in three dimensions would have important implications for quantum optics and quantum-optical devices: the modification of black-body radiation, the localization of light to a fraction of a cubic wavelength, and thus the realization of single-mode light-emitting diodes, are but a few examples1,2,3. Photonic crystals — the optical analogues of electronic crystal — provide a means for achieving these goals. Combinations of metallic and dielectric materials can be used to obtain the required three-dimensional periodic variations in dielectric constant, but dissipation due to free carrier absorption will limit application of such structures at the technologically useful infrared wavelengths4. On the other hand, three-dimensional photonic crystals fabricated in low-loss gallium arsenide show only a weak ‘stop band’ (that is, range of frequencies at which propagation of light is forbidden) at the wavelengths of interest5. Here we report the construction of a three-dimensional infrared photonic crystal on a silicon wafer using relatively standard microelectronics fabrication technology. Our crystal shows a large stop band (10–14.5 μm), strong attenuation of light within this band (∼12 dB per unit cell) and a spectral response uniform to better than 1 per cent over the area of the 6-inch wafer.

A three-dimensional photonic crystal operating at infrared wavelengths

Photonic band gaps in three dimensions: New layer-by-layer periodic structures

Three-dimensional (3D) metallic crystals are promising photonic bandgap structures: they can possess a large bandgap, new electromagnetic phenomena can be explored, and high-temperature (above 1,000 degrees C) applications may be possible. However, investigation of their photonic bandgap properties is challenging, especially in the infrared and visible spectrum, as metals are dispersive and absorbing in these regions. Studies of metallic photonic crystals have therefore mainly concentrated on microwave and millimetre wavelengths. Difficulties in fabricating 3D metallic crystals present another challenge, although emerging techniques such as self-assembly may help to resolve these problems. Here we report measurements and simulations of a 3D tungsten crystal that has a large photonic bandgap at infrared wavelengths (from about 8 to 20 microm). A very strong attenuation exists in the bandgap, approximately 30 dB per unit cell at 12 microm. These structures also possess other interesting optical properties; a sharp absorption peak is present at the photonic band edge, and a surprisingly large transmission is observed in the allowed band, below 6 microm. We propose that these 3D metallic photonic crystals can be used to integrate various photonic transport phenomena, allowing applications in thermophotovoltaics and blackbody emission.

All-metallic three-dimensional photonic crystals with a large infrared bandgap

We utilize photonic crystals to simulate enhanced light-trapping in a-Si:H thin film solar cells A one dimensional photonic crystal or distributed Bragg reflector with alternating dielectric layers acts as low loss backreflector A two dimensional photonic crystal between the absorber layer and the Bragg reflector diffracts light at oblique angles within the absorber The photonic crystal geometry is optimized to obtain maximum absorption The photonic crystal provides lossless diffraction of photons, increasing the photon path length within the absorber layer The simulation predicts significantly enhanced photon harvesting between 600 and 775nm below the band edge, and an absorption increase by more than a factor of 10 near the band edge The optical path length ratio can exceed the classical limit predicted for randomly roughened scattering surfaces at most wavelengths near the band edge The optical modeling is performed with a rigorous scattering matrix approach where Maxwell’s equations are solved 

Photonic crystal enhanced light-trapping in thin film solar cells

We have experimentally and theoretically developed a unique thermally stimulated midinfrared source that emits radiation within a narrow range of wavelengths (δλ/λ⩽0.2). The emission wavelengths are defined by the periodicity of a metal coated silicon–air photonic crystal etched into the emitter surface. The lattice of the holes in the metal mediate the coupling of light into discrete surface plasmon states. This yields surfaces with spectrally nonuniform infrared reflection properties where over much of the IR 90+% of photons are reflected yet, in a narrow spectral region, 90% absorption is observed. Transfer matrix calculations simulate well the position and strength of the absorption features. This technology will afford tunable infrared emitters with high power in a narrow spectral band that are critical for sensing, spectroscopy, and thermophotovoltaic applications.

Rana Biswas

Papers

A three-dimensional photonic crystal operating at infrared wavelengths

Photonic band gaps in three dimensions: New layer-by-layer periodic structures

All-metallic three-dimensional photonic crystals with a large infrared bandgap

Photonic crystal enhanced light-trapping in thin film solar cells

Photonic crystal enhanced narrow-band infrared emitters