A general introduction to x-ray diffraction and its application to the study of surfaces and interfaces is presented. The application of x-ray diffractkm to various problems in surface and interface science is illustrated through five different techniques: crystal truncation rod analysis, two-dimensional crystallography, three-dimensional structure analysis, the evanescent wave method and lineshape analysis. These techniques are explained with numerous examples from recent experiments and with the aid of an extensive bibliography.

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Surface X‐Ray Diffraction

Surface structure determination by X-ray diffraction

The kinetics of the thermal recombinative desorption of hydrogen from the monohydride phase on the Si(100) surface has been studied by laser‐induced thermal desorption (LITD). A rate law that is first order in the atomic hydrogen coverage with an activation energy of 45 kcal/mol gives an accurate fit to the data over a temperature range of 685–790 K and a coverage range of 0.006 to 1.0 monolayer. A new mechanism is proposed to explain these surprising results, namely, that the rate limiting step of the reaction is the promotion of a hydrogen atom from a localized bonding site to a delocalized band state. The delocalized atom then reacts with a localized atom to produce molecular hydrogen which desorbs. Evidence to support these conclusions comes from isotopic mixing experiments. Studies of recombinative desorption from other surfaces of silicon, which had been assumed to obey second‐order kinetics, are discussed in the light of these results.

/pdf/hydrogen-desorption-from-the-monohydride-phase-on-si-100-1t62os88n9.pdf

Hydrogen desorption from the monohydride phase on Si(100)

The success of first-principles electronic-structure calculation for predictive modeling in chemistry, solid-state physics, and materials science is constrained by the limitations on simulated length scales and timescales due to the computational cost and its scaling. Techniques based on machine-learning ideas for interpolating the Born-Oppenheimer potential energy surface without explicitly describing electrons have recently shown great promise, but accurately and efficiently fitting the physically relevant space of configurations remains a challenging goal. Here, we present a Gaussian approximation potential for silicon that achieves this milestone, accurately reproducing density-functional-theory reference results for a wide range of observable properties, including crystal, liquid, and amorphous bulk phases, as well as point, line, and plane defects. We demonstrate that this new potential enables calculations such as finite-temperature phase-boundary lines, self-diffusivity in the liquid, formation of the amorphous by slow quench, and dynamic brittle fracture, all of which are very expensive with a first-principles method. We show that the uncertainty quantification inherent to the Gaussian process regression framework gives a qualitative estimate of the potential’s accuracy for a given atomic configuration. The success of this model shows that it is indeed possible to create a useful machine-learning-based interatomic potential that comprehensively describes a material on the atomic scale and serves as a template for the development of such models in the future.

https://link.aps.org/pdf/10.1103/PhysRevX.8.041048

Machine Learning a General-Purpose Interatomic Potential for Silicon

The purpose of this article is to provide an overview of the surface structures of the clean surfaces of tetrahedrally coordinated semiconductors within the context of identifying the main features of their structural chemistry. We develop the point of view that the surface regions of these materials form twodimensional (2D) compounds whose bonding is constrained by the requirement of epitaxy with the substrate1 and that the coordination chemistry of these compounds differs from that of molecules or (three-dimensional) bulk solids in specific ways.2 Our coverage is confined to low-index faces. Specifically, our interest lies in the atomic geometries of ideal single-crystal regions of surfaces rather than in the morphology of surfaces with multiple domains, steps, or defects. Finally, although similar considerations have been applied to interpret oxide surface structures more generally,3 our attention herein is confined to tetrahedrally coordinated elemental and binary compound semiconductors. The traditional approach to constructing a review of this type is to consider each surface separately and to describe the structural studies4-11 or theoretical predictions of surface structure4-7,12,13 for each individual surface. This procedure offers an abundance of case histories, but little by way of guidance concerning how to make sense out of the wealth of Dr. Charles B. Duke is Senior Research Fellow at Xerox Corporation. Prior to holding this position, he was Deputy Director and Chief Scientist of the Pacific Northwest Division of the Battelle Memorial Institute and Affiliate Professor of Physics at the University of Washington. From 1972 to 1988 he held various technical and management positions at the Xerox Research Laboratories in Webster, NY and was an Adjunct Professor of Physics at the University of Rochester. During 1969−72, he was a Professor of Physics and member of the Materials Research Laboratory and Coordinated Science Laboratory at the University of Illinois in Urbana, IL, following six years as a staff member of the General Electric Corporate Research and Development Center in Schenectady, NY. He received his Ph.D. in physics from Princeton in 1963 following a B.S. Summa Cum Laude with distinction in mathematics from Duke University in 1959. He is a Fellow and an Honorary Member of the American Vacuum Society, a Fellow of the American Physical Society, a Fellow of the IEEE, and a life member of Sigma Xi. In 1977, Dr. Duke received the Medard W. Welch Award in Vacuum Science and Technology. In 1979 he served as President of the American Vacuum Society, and since 1979, as Treasurer of its Electronic Materials and Processing Division. He served on the Board of Directors of the American Vacuum Society for seven years. He was chairman of the 1977 Gordon Research Conference on the Chemistry and Physics of Solids and of the 1983 Gordon Research Conference on Organic Thin Films and Solid Surfaces. In 1981 he was named one of the ISI 1000 internationally most cited scientists. During 1985−86 he served as founding editor-in-chief of the Journal of Materials Research, the official journal of the Materials Research Society. From 1988 to 1992 and 1995 to 1997, he served (will be serving) on the council of the Materials Research Society, serving as Treasurer during 1991−2. In 1992 he was named editor of Surface Science. In 1993 he was elected to the National Academy of Engineering. He is serving on the Council of the American Physical Society during 1995−8. He was chairman of the Board of Editors of the Journal of Vacuum Science and Technology during 1976−82 and is currently a member of the editorial boards of Journal of Materials Research, Critical Reviews of Solid-State and Materials Sciences, Surface Science Reports, the Chemistry and Physics of Surfaces and Interfaces, and the Encyclopedia of Applied Physics. He served on the Governing Board of the American Institute of Physics from 1976 to 1987, being a member of the Board’s Executive Committee, Corporate Associates Committee, Educational Policy Committee, Journals Committee, and Committee on Public Education and Information. He has written over 350 papers on surface science, materials research, semiconductor physics, and the electronic structure of molecular solids, as well as a monograph on electron tunneling in solids. He is the editor of Surface Science: The First Thirty Years. 1237 Chem. Rev. 1996, 96, 1237−1259

Semiconductor Surface Reconstruction: The Structural Chemistry of Two-Dimensional Surface Compounds.

The author reviews the current state of knowledge of the structure and surface states of several clean low-index faces of silicon. These are the (100) face, the (111) 7*7 face, the (111) 1*1 face and the (111) 2*1 cleavage face. A new model for the latter is also proposed. Aided particularly by scanning tunneling microscopy results there appears to be grounds for some confidence that the structures of most of the above reconstructed surfaces are now understood. In addition to reviewing results from a variety of experimental techniques used on clean surfaces, results for gas covered and metal covered surfaces are also summarised.

https://iopscience.iop.org/article/10.1088/0034-4885/50/8/003/pdf

D Haneman

Papers

Surfaces of silicon