Adsorption and desorption of hydrogen at nonpolar GaN(1-100) surfaces: Kinetics and impact on surface vibrational and electronic properties

The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For the surface mediated dissociation of H2 and the subsequent adsorption of H, an energy barrier of 0.55 eV has to be overcome. The calculated kinetic surface phase diagram indicates that the reaction is kinetically hindered at low pressures and low temperatures. At higher temperatures ab-initio thermodynamics show, that the H-free surface is energetically favored. To validate these theoretical predictions experiments at room temperature and under ultrahigh vacuum conditions were performed. They reveal that molecular hydrogen does not dissociatively adsorb at the GaN(1-100) surface. Only activated atomic hydrogen atoms attach to the surface. At temperatures above 820 K, the attached hydrogen gets desorbed. The adsorbed hydrogen atoms saturate the dangling bonds of the gallium and nitrogen surface atoms and result in an inversion of the Ga-N surface dimer buckling. The signatures of the Ga-H and N-H vibrational modes on the H-covered surface have experimentally been identified and are in good agreement with the DFT calculations of the surface phonon modes. Both theory and experiment show that H adsorption results in a removal of occupied and unoccupied intragap electron states of the clean GaN(1-100) surface and a reduction of the surface upward band bending by 0.4 eV. The latter mechanism largely reduces surface electron depletion

MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations

Second nearest neighbor modified embedded atom method (2NN-MEAM) interatomic potentials are developed for the Ni, Re, and Ni–Re binaries. To construct the potentials, density functional theory (DFT) calculations have been employed to calculate fundamental physical properties that play a dominant role in fracture. The potentials are validated to accurately reproduce material properties that correlate with material’s fracture behavior. The thus constructed potentials were applied to perform large scale simulations of mode I fracture in Ni and Ni–Re binaries with low Re content. Substitutional Re did not alter the ductile nature of crack propagation, though it resulted in a monotonous increase of the critical stress intensity factor with Re content

Al_5+αSi_5+δN₁₂, a new Nitride compound

The family of III-Nitride semiconductors has been under intensive research for almost 30 years and has revolutionized lighting applications at the dawn of the 21st century. However, besides the developments and applications achieved, nitride alloys continue to fuel the quest for novel materials and applications. We report on the synthesis of a new nitride-based compound by using annealing of AlN heteroepitaxial layers under a Si-atmosphere at temperatures between 1350 °C and 1550 °C. The structure and stoichiometry of this compound are investigated by high resolution transmission electron microscopy (TEM) techniques and energy dispersive X-Ray (EDX) spectroscopy. Results are supported by density functional theory (DFT) calculations. The identified structure is a derivative of the parent wurtzite AlN crystal where the anion sublattice is fully occupied by N atoms and the cation sublattice is the stacking of 2 different planes along lt;0001gt;: The first one exhibits a ×3 periodicity along lt;11–20gt; with 1/3 of the sites being vacant. The rest of the sites in the cation sublattice are occupied by an equal number of Si and Al atoms. Assuming a semiconducting alloy, a range of stoichiometries is proposed, Al5+αSi5+δN12 with α being between −2/3 and 1/4 and δ between 0 and 3/4. © 2019, The Author(s)

Role of hole confinement in the recombination properties of InGaN quantum structures

We study the isolated contribution of hole localization for well-known charge carrier recombination properties observed in conventional, polar InGaN quantum wells (QWs). This involves the interplay of charge carrier localization and non-radiative transitions, a non-exponential decay of the emission and a specific temperature dependence of the emission, denoted as “s-shape”. We investigate two dimensional In0.25Ga0.75N QWs of single monolayer (ML) thickness, stacked in a superlattice with GaN barriers of 6, 12, 25 and 50 MLs. Our results are based on scanning and high-resolution transmission electron microscopy (STEM and HR-TEM), continuous-wave (CW) and time-resolved photoluminescence (TRPL) measurements as well as density functional theory (DFT) calculations. We show that the recombination processes in our structures are not affected by polarization fields and electron localization. Nevertheless, we observe all the aforementioned recombination properties typically found in standard polar InGaN quantum wells. Via decreasing the GaN barrier width to 6 MLs and below, the localization of holes in our QWs is strongly reduced. This enhances the influence of non-radiative recombination, resulting in a decreased lifetime of the emission, a weaker spectral dependence of the decay time and a reduced s-shape of the emission peak. These findings suggest that single exponential decay observed in non-polar QWs might be related to an increasing influence of non-radiative transitions

Band offsets at zincblende-wurtzite GaAs nanowire sidewall surfaces

The band structure and the Fermi level pinning at clean and well-ordered sidewall surfaces of zincblende (ZB)-wurtzite (WZ) GaAs nanowires are investigated by scanning tunneling spectroscopy and density functional theory calculations. The WZ-ZB phase transition in GaAs nanowires introduces p-i junctions at the sidewall surfaces. This is caused by the presence of numerous steps, which induce a Fermi level pinning at different energies on the non-polar WZ and ZB sidewall facets.This study was financially supported by the EQUIPEX program Excelsior, the European Community’s Seventh Framework Program (Grant No. PITN-GA-2012- 316751, “Nanoembrace” Project) and the Impuls- und Vernetzungsfonds of the Helmholtz-Gemeinschaft Deutscher Forschungszentren under Grant No. HIRG-0014. T. Xu acknowledges the support from the National Natural Science Foundation of China (Grant No. 61204014)

Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces

Density functional theory calculations are employed to investigate B incorporation at the GaN(0001) and AlN(0001) surfaces. It is found that under typical metal-organic chemical vapor deposition (MOCVD) and metal rich molecular beam epitaxy (MBE) conditions, the maximum B contents at the surfaces are in the order of 3% for GaN and 15% for AlN. Under MBE N-rich growth conditions the calculations reveal a rehybridization enhanced solubility mechanism that dominates at the surface. This mechanism offers a promising route to kinetically stabilize B contents above the bulk solubility limit and as high as 25%