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Instruments / Technical Area	Publication Details	Published	Actions
I09-Surface and Interface Structural Analysis	Designing catalysts for water splitting based on electronic structure considerations Sara Abdel Raze , Melissa Popeil , Linda W. Wangoh , Jatinkumar Rana , Nuwanthi Savindrika Suwandaratne , Justin Lee Andrews , David F. Watson , Sarbajit Banerjee , Louis Piper Electronic Structure DOI: 10.1088/2516-1075/ab7d86 Diamond Proposal Number(s): [22148] Open Access Show Abstract ▼ Abstract: The disproportionation of H2O into solar fuels H2 and O2, or water splitting, is a promising strategy for clean energy harvesting and storage but requires the concerted action of absorption of photons, separation of excitons, charge diffusion to catalytic sites and catalysis of redox processes. It is increasingly evident that the rational design of photocatalysts for efficient water splitting must employ hybrid systems, where the different components perform light harvesting, charge separation and catalysis in tandem. In this Topical Review, we report on the recent development of a new class of hybrid photocatalysts that employs MxV2O5 (M= p-block cation) nanowires in order to engineer efficient charge transfer from the photoactive chalcogenide quantum dots (QDs) to the water-splitting and hydrogen evolving catalysts. Herein, we summarize the oxygen-mediated lone pair mechanism used to modulate the energy level and orbital character of mid-gap states in the MxV2O5 nanowires. The electronic structure of MxV2O5 is discussed in terms of density functional theory and hard x-ray photoelectron spectroscopy (HAXPES) measurements. The principles of HAXPES are explained within the context of its unique sensitivity to metal 5(6)s orbitals and ability to non-destructively study buried interface alignments of quantum dot decorated nanowires i.e., MxV2O5 /CdX (X= S, Se, Te). We illustrate with examples how the MxV2O5 /CdX band alignments can be rationally engineered for ultra-fast charge-transfer of photogenerated holes from the quantum dot to the nanowires; thereby suppressing anodic photo-corrosion in the CdX QDs and enabling efficacious hydrogen evolution.	Mar 2020
I05-ARPES	A general route to form topologically-protected surface and bulk Dirac fermions along high-symmetry lines O. J. Clark , F. Mazzola , I. Markovic , J. M. Riley , J. Feng , B.-J. Yang , K. Sumida , T. Okuda , J. Fujii , I. Vobornik , T. K. Kim , K. Okawa , T. Sasagawa , M. S. Bahramy , P. D. C. King Electronic Structure 1 DOI: 10.1088/2516-1075/ab09b7 Diamond Proposal Number(s): [14927, 16262] Show Abstract ▼ Abstract: The band inversions that generate the topologically non-trivial band gaps of topological insulators and the isolated Dirac touching points of three-dimensional Dirac semimetals generally arise from the crossings of electronic states derived from different orbital manifolds. Recently, the concept of single orbital-manifold band inversions occurring along high-symmetry lines has been demonstrated, stabilising multiple bulk and surface Dirac fermions. Here, we discuss the underlying ingredients necessary to achieve such phases, and discuss their existence within the family of transition metal dichalcogenides. We show how their three-dimensional band structures naturally produce only small k z projected band gaps, and demonstrate how these play a significant role in shaping the surface electronic structure of these materials. We demonstrate, through spin- and angle-resolved photoemission and density functional theory calculations, how the surface electronic structures of the group-X TMDs PtSe2 and PdTe2 are host to up to five distinct surface states, each with complex band dispersions and spin textures. Finally, we discuss how the origin of several recently-realised instances of topological phenomena in systems outside of the TMDs, including the iron-based superconductors, can be understood as a consequence of the same underlying mechanism driving k z -mediated band inversions in the TMDs.	Mar 2019

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