Determining crystal phase purity in c-BP through X-ray absorption spectroscopy

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Show simple item record Huber, S. P. Medvedev, V. V. Gullikson, E. Padavala, Balabalaji Edgar, James H. van de Kruijs, R. W. E. Bijkerk, F. Prendergast, D. 2017-04-17T20:53:52Z 2017-04-17T20:53:52Z
dc.description Citation: Determining crystal phase purity in c-BP through X-ray absorption spectroscopy. S. P. Huber, V. V. Medvedev, E. Gullikson, B. Padavala, J. H. Edgar, R. W. E. van de Kruijs, F. Bijkerk, and D. Prendergast. Phys. Chem. Chem. Phys. 19 8174--8187 (2017) 10.1039/c6cp06967c
dc.description.abstract We employ X-ray absorption near-edge spectroscopy at the boron K-edge and the phosphorus L2,3-edge to study the structural properties of cubic boron phosphide (c-BP) samples. The X-ray absorption spectra are modeled from first-principles within the density functional theory framework using the excited electron core-hole (XCH) approach. A simple structural model of a perfect c-BP crystal accurately reproduces the P L2,3-edge, however it fails to describe the broad and gradual onset of the B K-edge. Simulations of the spectroscopic signatures in boron 1s excitations of intrinsic point defects and the hexagonal BP crystal phase show that these additions to the structural model cannot reproduce the broad pre-edge of the experimental spectrum. Calculated formation enthalpies show that, during the growth of c-BP, it is possible that amorphous boron phases can be grown in conjunction with the desired boron phosphide crystalline phase. In combination with experimental and theoretically obtained X-ray absorption spectra of an amorphous boron structure, which have a similar broad absorption onset in the B K-edge spectrum as the cubic boron phosphide samples, we provide evidence for the presence of amorphous boron clusters in the synthesized c-BP samples.
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dc.title Determining crystal phase purity in c-BP through X-ray absorption spectroscopy
dc.type Article 2017
dc.citation.doi 10.1039/C6CP06967C
dc.citation.epage 8187
dc.citation.issn 1463-9076
dc.citation.jtitle Physical Chemistry Chemical Physics
dc.citation.spage 8174
dc.citation.volume 19
dc.description.embargo 2/2/2018
dc.contributor.authoreid edgarjh
dc.contributor.kstate Padavala, Balabalaji
dc.contributor.kstate Edgar, James H.

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