First-principles study of the Young's modulus of Si <001> nanowires

We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si nanowires. The nanowires are taken to have predominantly {100} surfaces, with small {110} facets. The Young's modulus, the equilibrium length and the residual stress of a series of prismatic wires are found to have a size dependence that scales like the surface area to volume ratio for all but the smallest wires. We analyze the physical origin of the size dependence, and compare the results to two existing models.Comment: 5 pages, 3 figure

Large area deep ultraviolet light of Al0.47_{0.47}Ga0.53_{0.53}N/Al0.56_{0.56}Ga0.44_{0.44}N multi quantum well with carbon nanotube electron beam pumping

Large area deep ultraviolet (DUV) light is generated by carbon nanotube (CNT) cold cathode electron beam (C-beam) irradiation on Al$_{0.47}$Ga$_{0.53}$N/Al$_{0.56}$Ga$_{0.44}$N multi quantum wells (MQWs) anode. We developed areal electron beam (EB) with CNT cold cathode emitters. The CNT emitters on silicon wafer were deposited with an area of 188 mm$^2$ , and these were vertically aligned and had conical structures. We optimized the C-beam irradiation conditions to effectively excite AlGaN MQWs. When AlGaN MQWs were excited using an anode voltage of 3 kV and an anode current of 0.8 mA, DUV with a wavelength of 278.7 nm was generated in a large area of 303 mm$^2$ . This DUV area is more than 11 times larger than the light emitting area of conventional EB pumped light sources and UV-LEDs

First-principles calculation of mechanical properties of Si <001> nanowires and comparison to nanomechanical theory

We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si nanowires. The nanowires are taken to have predominantly {100} surfaces, with small {110} facets according to the Wulff shape. The Young's modulus, the equilibrium length and the constrained residual stress of a series of prismatic beams of differing sizes are found to have size dependences that scale like the surface area to volume ratio for all but the smallest beam. The results are compared with a continuum model and the results of classical atomistic calculations based on an empirical potential. We attribute the size dependence to specific physical structures and interactions. In particular, the hydrogen interactions on the surface and the charge density variations within the beam are quantified and used both to parameterize the continuum model and to account for the discrepancies between the two models and the first-principles results.Comment: 14 pages, 10 figure

Improved carrier injection of AlGaN-based deep ultraviolet light emitting diodes with graded superlattice electron blocking layers

A DUV-LED with a graded superlattice electron blocking layer (GSL-EBL) is demonstrated to show improved carrier injection into the multi-quantum well region. The structures of modified EBLs are designed via simulation. The simulation results show the carrier behavior mechanism of DUV-LEDs with a single EBL (S-EBL), graded EBL (G-EBL), and GSL-EBL. The variation in the energy band diagram around the EBL region indicates that the introduction of GSL-EBL is very effective in enhancing carrier injection. Besides, all DUV-LEDs emitting at 280 nm are grown in the high temperature metal organic chemical deposition system. It is confirmed that the optical power of the DUV-LED with the GSL-EBL is significantly higher than that of the DUV-LED with the S-EBL and G-EBL

Void containing AlN layer grown on AlN nanorods fabricated by polarity selective epitaxy and etching method

Creating voids between thin films is a very effective method to improve thin film crystal quality. However, for AlN material systems, the AlN layer growth, including voids, is challenging because of the very high Al atom sticking coefficient. In this study, we demonstrated an AlN template with many voids grown on AlN nanorods made by polarity selective epitaxy and etching methods. We introduced a low V/III ratio and NH$_3$ pulsed growth method to demonstrate high-quality coalesced AlN templates grown on AlN nanorods in a metal organic chemical vapor deposition reactor. The crystal quality and residual strain of AlN were enhanced by the void formations. It is expected that this growth method can contribute to the demonstration of high-performance deep UV LEDs and transistors

Elastic constants and volume changes associated with two high-pressure rhombohedral phase transformations in vanadium

We present results from ab initio calculations of the mechanical properties of the rhombohedral phase (beta) of vanadium metal reported in recent experiments, and other predicted high-pressure phases (gamma and bcc), focusing on properties relevant to dynamic experiments. We find that the volume change associated with these transitions is small: no more than 0.15% (for beta - gamma). Calculations of the single crystal and polycrystal elastic moduli (stress-strain coefficients) reveal a remarkably small discontinuity in the shear modulus and other elastic properties across the phase transitions even at zero temperature where the transitions are first order.Comment: 6 pages, 3 figure

금속 유기 물질의 합성과 방향족 치환을 이용한 수정 및 응용

Metal-organic materials, metal-organic frameworks, metal-organic cages, post-synthetic modification, electrophilic aromatic substitutionDoctordCollectio