The semiconductor ZnO has gained substantial interest in the research community in part because of its large exciton binding energy (60meV) which could lead to lasing action based on exciton recombination even above room temperature. Even though research focusing on ZnO goes back many decades, the renewed interest is fueled by availability of high-quality substrates and reports of p-type conduction and ferromagnetic behavior when doped with transitions metals, both of which remain controversial. It is this renewed interest in ZnO which forms the basis of this review. As mentioned already, ZnO is not new to the semiconductor field, with studies of its lattice parameter dating back to 1935 by Bunn [Proc. Phys. Soc. London 47, 836 (1935)], studies of its vibrational properties with Raman scattering in 1966 by Damen et al. [Phys. Rev. 142, 570 (1966)], detailed optical studies in 1954 by Mollwo [Z. Angew. Phys. 6, 257 (1954)], and its growth by chemical-vapor transport in 1970 by Galli and Coker [Appl. Phys. ...

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A comprehensive review of zno materials and devices

We present a comprehensive, up-to-date compilation of band parameters for the technologically important III–V zinc blende and wurtzite compound semiconductors: GaAs, GaSb, GaP, GaN, AlAs, AlSb, AlP, AlN, InAs, InSb, InP, and InN, along with their ternary and quaternary alloys. Based on a review of the existing literature, complete and consistent parameter sets are given for all materials. Emphasizing the quantities required for band structure calculations, we tabulate the direct and indirect energy gaps, spin-orbit, and crystal-field splittings, alloy bowing parameters, effective masses for electrons, heavy, light, and split-off holes, Luttinger parameters, interband momentum matrix elements, and deformation potentials, including temperature and alloy-composition dependences where available. Heterostructure band offsets are also given, on an absolute scale that allows any material to be aligned relative to any other.

Band parameters for III–V compound semiconductors and their alloys

Many materials systems are currently under consideration as potential replacements for SiO2 as the gate dielectric material for sub-0.1 μm complementary metal–oxide–semiconductor (CMOS) technology. A systematic consideration of the required properties of gate dielectrics indicates that the key guidelines for selecting an alternative gate dielectric are (a) permittivity, band gap, and band alignment to silicon, (b) thermodynamic stability, (c) film morphology, (d) interface quality, (e) compatibility with the current or expected materials to be used in processing for CMOS devices, (f) process compatibility, and (g) reliability. Many dielectrics appear favorable in some of these areas, but very few materials are promising with respect to all of these guidelines. A review of current work and literature in the area of alternate gate dielectrics is given. Based on reported results and fundamental considerations, the pseudobinary materials systems offer large flexibility and show the most promise toward success...

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High-κ gate dielectrics: Current status and materials properties considerations

Diamond-like carbon (DLC) is a metastable form of amorphous carbon with significant sp3 bonding. DLC is a semiconductor with a high mechanical hardness, chemical inertness, and optical transparency. This review will describe the deposition methods, deposition mechanisms, characterisation methods, electronic structure, gap states, defects, doping, luminescence, field emission, mechanical properties and some applications of DLCs. The films have widespread applications as protective coatings in areas, such as magnetic storage disks, optical windows and micro-electromechanical devices (MEMs).

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Diamond-like amorphous carbon

https://zenodo.org/record/1258869/files/article.pdf

NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations

The pronounced glass-forming tendencies of alloys of S and Se with Ge and/or As are discussed topologically. An atomic model is introduced which for predominantly covalent forces constitutes the first microscopic realization of Kauzmann's description of the glass transition as an entropy (not enthalpy or volume) crisis. The model contains no adjustable parameters and predicts the glass-forming tendency as a function of composition in excellent agreement with experiment. Several related properties, including phase diagrams, radial distribution functions and crystal structures are discussed in the context of chemical bonding and short-range order in the non-crystalline covalent networks of these materials.

Topology of covalent non-crystalline solids I: Short-range order in chalcogenide alloys

The nature of the chemical bond in crystals is discussed. The general theories of L. Pauling based on thermochemical data and of C. A. Coulson based on valence bond concepts are compared with a recent spectroscopic theory. Particular emphasis is placed on binary crystals of formula ${\mathrm{A}}^{N}{\mathrm{B}}^{8\ensuremath{-}N}$ which includes most tetrahedrally coordinated semiconductors as well as crystals of the rocksalt (NaCl) family. A wide range of physical properties is discussed, including crystal structure, energy bands, elastic constants, ionization energies, and impurity states. The role of quantum-mechanical sum rules and spectral moments in constructing simplified models of bond and band behavior is explored. Stress is laid throughout on methods for incorporating quantum-mechanical effects into properties of chemical bonds through algebraic relations rather than through variational solutions of the wave equation.

Ionicity of the Chemical Bond in Crystals

This classic work on the basic chemistry and solid state physics of semiconducting materials is now updated and improved with new chapters on crystalline and amorphous semiconductors. Written by two of the world's pioneering materials scientists in the development of semiconductors, this work offers in a single-volume an authoritative treatment for the learning and understanding of what makes perhaps the world's most important engineered materials actually work. Readers will find: the essential principles of chemical bonding, electron energy bands and their relationship to conductive and semi-conductive material behavior; coverage on elastics and piezoelectric constants, lattice vibrations, charge densities, optical spectra, thermo-chemistry and other key elements of semiconductor behavior and function; and, new chapters on crystalline semiconductor interfaces, amorphous semiconductors and crystalline/amorphous interfaces.

Bonds and Bands in Semiconductors

For metals and semiconductors the calculation of crystal wave functions is simplest in a plane wave representation. However, in order to obtain rapid convergence it is necessary that the valence electron wave functions be made orthogonal to the core wave functions. Herring satisfied this requirement by choosing as basis functions "orthogonalized plane waves." It is here shown that advantage can be taken of crystal symmetry to construct wave functions ${\ensuremath{\phi}}_{\ensuremath{\alpha}}$ which are best described as the smooth part of symmetrized Bloch functions. The wave equation satisfied by ${\ensuremath{\phi}}_{\ensuremath{\alpha}}$ contains an additional term of simple character which corresponds to the usual complicated orthogonalization terms and has a simple physical interpretation as an effective repulsive potential. Qualitative estimates of this potential in analytic form are presented. Several examples are worked out which display the cancellation between attractive and repulsive potentials in the core region which is responsible for rapid convergence of orthogonalized plane wave calculations for $s$ states; the slower convergence of $p$ states is also explained. The formalism developed here can also be regarded as a rigorous formulation of the "empirical potential" approach within the one-electron framework; the present results are compared with previous approaches. The method can be applied equally well to the calculation of wave functions in molecules.

New Method for Calculating Wave Functions in Crystals and Molecules

Stretched exponential relaxation, , fits many relaxation processes in disordered and quenched electronic and molecular systems, but it is widely believed that this function has no microscopic basis, especially in the case of molecular relaxation. For electronic relaxation the appearance of the stretched exponential is often described in the context of dispersive transport, where is treated as an adjustable parameter, but in almost all cases it is generally assumed that no microscopic meaning can be assigned to even at , a glass transition temperature. We show that for molecular relaxation can be understood, providing that one separates extrinsic and intrinsic effects, and that the intrinsic effects are dominated by two magic numbers, for short-range forces, and for long-range Coulomb forces, as originally observed by Kohlrausch for the decay of residual charge on a Leyden jar. Our mathematical model treats relaxation kinetics using the Lifshitz - Kac - Luttinger diffusion to traps depletion model in a configuration space of effective dimensionality, the latter being determined using axiomatic set theory and Phillips - Thorpe constraint theory. The experiments discussed include ns neutron scattering experiments, particularly those based on neutron spin echoes which measure S( Q,t) directly, and the traditional linear response measurements which span the range from to s, as collected and analysed phenomenologically by Angell, Ngai, Bohmer and others. The electronic materials discussed include a-Si:H, granular , semiconductor nanocrystallites, charge density waves in , spin glasses, and vortex glasses in high-temperature semiconductors. The molecular materials discussed include polymers, network glasses, electrolytes and alcohols, Van der Waals supercooled liquids and glasses, orientational glasses, water, fused salts, and heme proteins. In the intrinsic cases the theory of is often accurate to 2%, which is often better than the quoted experimental accuracies . The extrinsic cases are identified by explicit structural signatures which are discussed at length. The discussion also includes recent molecular dynamical simulations for metallic glasses, spin glasses, quasicrystals and polymers which have achieved the intermediate relaxed Kohlrausch state and which have obtained values of in excellent agreement with the prediction of the microscopic theory.

https://iopscience.iop.org/article/10.1088/0034-4885/59/9/003/pdf

James C. Phillips

Papers

Topology of covalent non-crystalline solids I: Short-range order in chalcogenide alloys

Ionicity of the Chemical Bond in Crystals

Bonds and Bands in Semiconductors

New Method for Calculating Wave Functions in Crystals and Molecules

Stretched exponential relaxation in molecular and electronic glasses