The control over impurities like hydrogen and oxygen is of key importance in nitride-based semiconducting due to their unrivaled applicability in optoelectronics and high power/high frequency electronics. Therefore, it is desirable to continue the research on its diffusion and segregation in semiconductor materials. In this work, we report on a first observation on hydrogen outdiffusion from bulk crystalline gallium nitride. The extent of the hydrogen diffusion is established by secondary ion mass spectrometry. Analysis of characteristic hydrogen profile in GaN grown using ammonothermal method, led to the determination of the hydrogen diffusion coefficient at the temperature of 1045C - a standard growth temperature for HVPE (halide vapor phase epitaxy) method.
GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory study of zinc blende (zb) GaN and diamond bulk and surface properties, and zb GaN on diamond interfaces using slab supercell models. Details are provided on the dependence of electronic properties with respect to supercell size, the use of pseudo-hydrogen to passivate the bottom GaN layer, and dipole corrections. The large bulk modulus of diamond provides a te…
Identifying applicable anode materials is a significant task for Li- and Na-ion battery (LIB and NIB) technologies. We propose the GaN monolayer (2D GaN) can be a good anode candidate. The GaN monolayer manifests stable Li/Na adsorption and inherently low theoretical voltages. Most excitingly, both high storage capacity and extremely fast Li/Na diffusion can be simultaneously realized in the GaN monolayer. For Li, the storage capacity and diffusion barrier is 938 mA h g-1 and 80 meV , respectively. And the values for Na are 625 mA h g-1 and 22 meV. Comparing with known 2D anode materials with …
General aspects of the vapor growth of semiconductor crystals - a study based on DFT simulations of the NH3/NH2 covered GaN(0001) surface in hydrogen ambient
We investigate, both theoretically and experimentally, the drift, diffusion, and recombination of excitons in the strain field of an edge threading dislocation intersecting the GaN{0001} surface. We calculate and measure hyperspectral cathodoluminescence maps around the dislocation outcrop for temperatures between 10 to 200 K. Contrary to common belief, the cathodoluminescence intensity contrast is only weakly affected by exciton diffusion, but is caused primarily by exciton dissociation in the piezoelectric field at the dislocation outcrop. Hence, the extension of the dark spots around disloc…
Molecular beam epitaxy of GaN/AlGaN quantum wells on bulk GaN substrate in the step-flow or step meandering regime: influence on indirect exciton diffusion
本文在块体 GaN 衬底上通过分子束外延生长 GaN/AlxGa1-xN 量子阱，通过优化生长温度等条件最小化光致发光峰展宽，利用微光致发光装置测量间接激子扩散，提取扩散常数并确定了研究间接激子液体量子集体效应的最佳生长条件。
Ab-initio molecular dynamics simulation of hydrogen diffusion in $α$-iron
采用第一性原理原子分子动力学模拟，在微正则系综和正则系综下研究了间隙氢在$α$ -铁中的扩散。$θ=1/16 and 1/2 have been considered by locating interstitial hydrogen atoms at random positions in a $ 2 \times 2 \times 2$超晶胞之间的氢与铁比率。我们发现，平均最佳吸收位置和扩散势垒依赖于interestial的浓度。铁的德拜温度随间隙氢浓度的增加而单调下降，证明了大量扩散氢原子的存在显著削弱了铁-铁原子间相互作用势。
Coincidence Site Lattice (CSL) grain boundaries (GBs) are believed to be low-energy, resistant to intergranular fracture, as well as to hydrogen embrittlement. Nevertheless, the behavior of CSL-GBs are generally confused with their angular deviations. In the current study, the effect of angular deviation from the perfect sigma3 (111) [1-10] GBs in Alpha-iron on the hydrogen diffusion and the susceptibility of the GB to hydrogen embrittlement is investigated through molecular static and dynamics simulations. By utilizing Rice-Wang model it is shown that the ideal GB shows the highest resistance…
Hydrogen diffusion in TiCr$_2$H$_x$ Laves phases: A combined ab initio and machine-learning-potential study
University of Stuttgart（斯图加特大学）；Ruhr-Universität Bochum（波鸿鲁尔大学）；Max-Planck-Institut for Sustainable Materials（马克斯·普朗克可持续材料研究所）；Kyushu University（九州大学）；Mitsui Chemicals, Inc.（三井化学株式会社）
Hydrogen Diffusion in Silicon - An ab initio Study of Hydrogen Kinetic Properties in Silicon
本文采用密度泛函理论计算了硅中氢缺陷的迁移和分解势垒等动力学性质。我们研究了以下缺陷：H原子（H）和离子（H+，H-），氢分子（H2）和氢络合物（H2*）。结果表明，主要的迁移物种是H离子，其电荷无关的迁移势垒为0.46 eV，与实验值[1]非常吻合。在较高的温度下，H2和H2* 分别以1.2和1.5 eV的势垒分解，而H2的迁移势垒为2.2 eV。因此，我们表明，与先前实验暗示的相反[2，3]，在硅中，氢分子不参与通过扩散的氢传输。1. A. Van Wieringen和N. Warmoltz，Physica 22，849（1956）. 2. S.拉奥，S。K. Dianjin，G. Lupke，N. H. Tolk和L. C. Feldman，Physical Review B 75，6（2007）. 3. N. Escherichiata，A. Kasuya和M. Suezawa，Physica B 308，1125（2001）.
Ultraviolet Photodetectors based on GaN and AlGaN/AlN Nanowire Ensembles: Effects of Planarization with Hydrogen Silsesquioxane and Nanowire Architecture
研究 HSQ 包封平坦化的 GaN 与 AlGaN/AlN 纳米线紫外光电探测器，揭示其钝化、应变和偏压可调光谱响应机制，并验证器件保持单纳米线级选择性且无持续光电流。
Comparison of Process of Diffusion of Interstitial Oxygen Atoms and Interstitial Hydrogen Molecules in Silicon and Germanium Crystals: Quantumchemical Simulation
Ruthenium thin films can serve as protective caps for multi-layer extreme ultraviolet mirrors exposed to atomic hydrogen. Hydrogen permeation through ruthenium is problematic as it leads to blisters on the mirrors. H has been shown to exhibit low solubility in bulk Ru, and rapidly diffuses in and out of Ru. Therefore, the underlying mechanisms of the blistering effect remains unknown. This work makes use of reactive molecular dynamics simulations to study the influence of imperfections in a Ru film on the behaviour of H. For the Ru/H system, a ReaxFF force field was parametrised which reproduc…
We determine the diffusion length of excess carriers in GaN by spatially resolved cathodoluminescence spectroscopy utilizing a single quantum well as carrier collector or carrier sink. Monochromatic intensity profiles across the quantum well are recorded for temperatures between 10 and 300 K. A classical diffusion model accounts for the profiles acquired between 120 and 300 K, while for temperatures lower than 120 K, a quantum capture process has to be taken into account in addition. Combining the diffusion length extracted from these profiles and the effective carrier lifetime measured by tim…
We studied the diffusion coefficient of hot electrons of GaN crystals in moderate electric (1...10 kV/cm) and magnetic (1...4 T) fields. Two configurations, parallel and crossed fields, are analysed. The study was carried out for compensated bulk-like GaN samples at different lattice temperatures (30...300 K) and impurity concentrations (10^16..10^17 cm^{-3}). We found that at low lattice temperatures and low impurity concentrations, electric-field dependencies of the transverse-to-current components of the diffusion tensor are non-monotonic for both configurations, while the diffusion process…
The determination of the carrier diffusion length of semiconductors such as GaN and GaAs by cathodoluminescence imaging requires accurate knowledge about the spatial distribution of generated carriers. To obtain the lateral distribution of generated carriers for sample temperatures between 10 and 300 K, we utilize cathodoluminescence intensity profiles measured across single quantum wells embedded in thick GaN and GaAs layers. Thin (Al,Ga)N and (Al,Ga)As barriers, respectively, prevent carriers diffusing in the GaN and GaAs layers to reach the well, which would broaden the profiles. The experi…
The consequences of hydrogen on the formation and growth of GP zones during natural ageing in an Al-5Cu alloy is investigated experimentally down to the atomic scale and numerically using ab initio calculations. As observed through scanning/transmission electron microscopy, the hardening kinetic is delayed due to a slower growth of GP zones during natural ageing when hydrogen is incorporated. According to ab initio calculations, the delayed hardening results from hydrogen trapped in vacancies that reduce significantly the diffusion coefficient of copper and the self diffusion of aluminium. Thi…
Evaluation of hydrogen diffusion and trapping in ferritic steels containing (Ti,Cr)C particles using electrochemical permeation and thermal desorption spectroscopy
The results of RHEED, FTIR and Raman spectroscopy study of silicon and germanium films with the thickness up to 200 nm grown from molecular beams on dielectric Si$_3$N$_4$/SiO$_2$/Si(001) substrates are presented. Noticeable changes of the intensity of the N$-$H and Si$-$N absorption bands have been observed in the IR absorbance spectra as a result of the deposition of the silicon and germanium films. The thicker was the deposited film, the more considerable were the decrease of N$-$H absorption band intensity and the increase in that of the Si$-$N band. This tendency has been observed during …
Hydrogenation-induced noncollinear magnetic anisotropy is observed from the evolution of the magnetic domains in FePd alloy thin films using magneto-optic Kerr effect (MOKE) microscopy. MOKE images reveal complicated competitions between different magnetic anisotropies during hydrogen diffusion into the film. An intriguing enhancement of the hydrogen diffusion rate due to the presence of an initial exchange bias induced by a high magnet field is thereby discovered, pointing to an additional scope of controllability of magnetic metal hydrides as potential future hydrogen sensing and storage mat…
