First-principles calculations have evolved from mere aids in explaining and supporting experiments to powerful tools for predicting new materials and their properties. In the first part of this review we describe the state-of-the-art computational methodology for calculating the structure and energetics of point defects and impurities in semiconductors. We will pay particular attention to computational aspects which are unique to defects or impurities, such as how to deal with charge states and how to describe and interpret transition levels. In the second part of the review we will illustrate these capabilities with examples for defects and impurities in nitride semiconductors. Point defects have traditionally been considered to play a major role in wide-band-gap semiconductors, and first-principles calculations have been particularly helpful in elucidating the issues. Specifically, calculations have shown that the unintentional n-type conductivity that has often been observed in as-grown GaN cannot be a...

First-principles calculations for defects and impurities: Applications to III-nitrides

Gallium nitride (GaN) and its allied binaries InN and AIN as well as their ternary compounds have gained an unprecedented attention due to their wide-ranging applications encompassing green, blue, violet, and ultraviolet (UV) emitters and detectors (in photon ranges inaccessible by other semiconductors) and high-power amplifiers. However, even the best of the three binaries, GaN, contains many structural and point defects caused to a large extent by lattice and stacking mismatch with substrates. These defects notably affect the electrical and optical properties of the host material and can seriously degrade the performance and reliability of devices made based on these nitride semiconductors. Even though GaN broke the long-standing paradigm that high density of dislocations precludes acceptable device performance, point defects have taken the center stage as they exacerbate efforts to increase the efficiency of emitters, increase laser operation lifetime, and lead to anomalies in electronic devices. The p...

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Luminescence properties of defects in GaN

High-performance gas sensors prepared using p-type oxide semiconductors such as NiO, CuO, Cr2O3, Co3O4, and Mn3O4 were reviewed. The ionized adsorption of oxygen on p-type oxide semiconductors leads to the formation of hole-accumulation layers (HALs), and conduction occurs mainly along the near-surface HAL. Thus, the chemoresistive variations of undoped p-type oxide semiconductors are lower than those induced at the electron-depletion layers of n-type oxide semiconductors. However, highly sensitive and selective p-type oxide-semiconductor-based gas sensors can be designed either by controlling the carrier concentration through aliovalent doping or by promoting the sensing reaction of a specific gas through doping/loading the sensor material with oxide or noble metal catalysts. The junction between p- and n-type oxide semiconductors fabricated with different contact configurations can provide new strategies for designing gas sensors. p-Type oxide semiconductors with distinctive surface reactivity and oxygen adsorption are also advantageous for enhancing gas selectivity, decreasing the humidity dependence of sensor signals to negligible levels, and improving recovery speed. Accordingly, p-type oxide semiconductors are excellent materials not only for fabricating highly sensitive and selective gas sensors but also valuable additives that provide new functionality in gas sensors, which will enable the development of high-performance gas sensors.

Highly sensitive and selective gas sensors using p-type oxide semiconductors: Overview

Functional π-Gelators and Their Applications

In this review we intend to provide a relatively comprehensive summary of the work of supramolecular hydrogelators after 2004 and to put emphasis particularly on the applications of supramolecular hydrogels/hydrogelators as molecular biomaterials. After a brief introduction of methods for generating supramolecular hydrogels, we discuss supramolecular hydrogelators on the basis of their categories, such as small organic molecules, coordination complexes, peptides, nucleobases, and saccharides. Following molecular design, we focus on various potential applications of supramolecular hydrogels as molecular biomaterials, classified by their applications in cell cultures, tissue engineering, cell behavior, imaging, and unique applications of hydrogelators. Particularly, we discuss the applications of supramolecular hydrogelators after they form supramolecular assemblies but prior to reaching the critical gelation concentration because this subject is less explored but may hold equally great promise for helping ...

Supramolecular Hydrogelators and Hydrogels: From Soft Matter to Molecular Biomaterials

The effect of substrate-induced strain in polycrystalline ZnO thin films on different substrate, e.g., GaN epilayer, sapphire (0001), quartz glass, Si(111)∕SiO2, and glass deposited by sol-gel process, has been investigated by x-ray diffraction, scanning electron microscope, electrical resistivity, and photoluminescence measurements. A strong dependence of orientation, crystallite size, and electrical resistivity upon the substrate-induced strain along the c axis has been found. The results of structural and morphological studies indicate that relatively larger tensile strain exists in ZnO deposited on sapphire and glass, while a smaller compressive strain appears in film deposited on GaN and the strain is relaxed in larger crystallite size. The electrical resistivity of the films increases exponentially with increasing strain. The excitonic peak positions are found to shift slightly towards lower energy side with increasing strain. The analysis shows that GaN being a closely lattice-matched substrate produces ZnO films of better crystallinity with a lower resistivity.

Effect of substrate-induced strain on the structural, electrical, and optical properties of polycrystalline ZnO thin films

Photoconductive UV detectors on sol–gel-synthesized ZnO films

Graphene quantum dots (GQDs) synthesized by a direct chemical method have been used in combination with ZnO nanowires (NWs) to demonstrate their potential as a solar harvesting material in photovoltaic cells exhibiting an open circuit voltage of 0.8 V. The excited state interaction between the photoexcited GQDs and the ZnO NWs has been verified from the charge-transfer process by both emission spectroscopy and photovoltaic measurements. This work has implications for less expensive and efficient next generation solid-state solar cells.

ZnO/Graphene Quantum Dot Solid-State Solar Cell

Photocapacitance spectra in undoped, metal-organic vapor-phase-epitaxy-grown GaN layers, in a range of photon energies from 0.6 to 3.5 eV, reveal two main persistent features: a broad increase of the capacitance from 2.0 to 2.5 eV, and a steep {ital decrease} at 1 eV, only observed after a previous light exposure to photon energies above 2.5 eV. A deep trap (E{sub v}+1 eV) that captures photoelectrons from the valence band, after being emptied with photons above 2.5 eV, is proposed as the origin of these features. Optical-current deep-level transient spectroscopy results also show the presence of a trap at 0.94 eV {ital above} the valence band, {ital only} detected after light excitation with photon energies above 2.5 eV. A correlation is found between the {open_quotes}yellow band{close_quotes} luminescence intensity at 2.2 eV and the amplitude of the photocapacitance decrease at 1 eV, pointing to a deep trap at 1 eV {ital above} the valence band as the recombination path for the yellow band. The detection of the yellow band with below-the-gap photoluminescence excitation supports the proposed model. {copyright} {ital 1997} {ital The American Physical Society}

Durga Basak

Papers

Effect of substrate-induced strain on the structural, electrical, and optical properties of polycrystalline ZnO thin films

Photoconductive UV detectors on sol–gel-synthesized ZnO films

ZnO/Graphene Quantum Dot Solid-State Solar Cell

Yellow luminescence and related deep states in undoped GaN

Effect of sol concentration on the properties of ZnO thin films prepared by sol–gel technique