Orbital contributions in the element-resolved valence electronic structure of 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Bi</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Se</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Kuo, Cheng-Tai; Lin, Sung-Chyr; Rueff, Jean‐Pascal; Chen, Zhe‐Sheng; Aguilera, Irene; Bihlmayer, Gustav; Pluciński, Łukasz; Graff, I. L.; Conti, G.; Vartanyants, Ivan A.; Schneider, Claus M.; Fadley, C. S.

doi:10.1103/physrevb.104.245105

Cited by 5 publications

(4 citation statements)

References 45 publications

(87 reference statements)

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“…Notably, the refined values indicate an enhanced contribution from both Ti and O s and p orbitals. Increased contribution from s and p orbitals has been found to give better agreement in previous joint experimental and theoretical photoemission studies, ,− and deviations from atomic cross-sections may be understood as arising from solid-state effects. All theoretical spectra presented herein have been simulated using optimized parameters obtained from the XPS/DFT refinement method described here.…”

Section: Experimental and Computational Methodssupporting

confidence: 65%

Phase Quantification of Heterogeneous Surfaces Using DFT-Simulated Valence Band Photoemission Spectra

Lee

Quesada-Cabrera

Willis

et al. 2023

ACS Appl. Mater. Interfaces

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Quantifying the crystallographic phases present at a surface is an important challenge in fields such as functional materials and surface science. X-ray photoelectron spectroscopy (XPS) is routinely employed in surface characterization to identify and quantify chemical species through core line analysis. Valence band (VB) spectra contain characteristic but complex features that provide information on the electronic density of states (DoS) and thus can be understood theoretically using density functional theory (DFT). Here, we present a method of fitting experimental photoemission spectra with DFT models for quantitative analysis of heterogeneous systems, specifically mapping the anatase to rutile ratio across the surface of mixed-phase TiO 2 thin films. The results were correlated with mapped photocatalytic activity measured using a resazurin-based smart ink. This method allows large-scale functional and surface composition mapping in heterogeneous systems and demonstrates the unique insights gained from DFT-simulated spectra on the electronic structure origins of complex VB spectral features.

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Section: Experimental and Computational Methodssupporting

confidence: 65%

Phase Quantification of Heterogeneous Surfaces Using DFT-Simulated Valence Band Photoemission Spectra

Lee

Quesada-Cabrera

Willis

et al. 2023

ACS Appl. Mater. Interfaces

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“…Previously, XSW excited VB spectroscopy has been used to study site-specific valence band properties for atoms within a bulk crystal. [22][23][24][25][26] Herein, we apply this XSW-VB method to the novel study of atoms on a surface. To increase sensitivity we chose a high-Z element, namely submonolayer Pt on STO (001).…”

mentioning

confidence: 99%

Atomic-Site-Specific Surface Valence-Band Structure from X-Ray Standing-Wave Excited Photoemission

et al. 2022

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X-ray standing wave (XSW) excited photoelectron emission was used to measure the site-specific valence band (VB) for 1 ⁄2 monolayer (ML) Pt grown on a SrTiO3 (001) surface. The XSW induced modulations in the core level (CL) and VB photoemission from the surface and substrate atoms were monitored for three hkl substrate Bragg reflections. The XSW CL analysis shows the Pt to have an f cc-like cube-on-cube epitaxy with the substrate. The XSW VB information compares well to a density functional theory calculated projected density of states from the surface and substrate atoms. Overall, this work represents a novel method for determining the contribution to the density of states by valence electrons from specific atomic surface sites.

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“…Между квинтами преобладает слабая сила Ван-дер-Ваальса. ТИ Bi 2 Se 3 исследованы во многих аспектах как теоретически, так и экспериментально [3,4]. Модификация электронной структуры ТИ при адсорбции атомов металлов исследовалась в работах [5][6][7][8][9].…”

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Электронная структура ультратонких интерфейсов Cs/Bi-=SUB=-2-=/SUB=-Se-=SUB=-3-=/SUB=-

Бенеманская¹,

Тимошнев²

2022

Письма В Журнал Технической Физики

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The electronic structure of ultrathin Cs/Bi2Se3 interfaces has been studied by photoelectron spectroscopy using synchrotron radiation. The experiments were carried out in situ in an ultrahigh vacuum with submonolayer Cs coverages on Bi2Se3 samples. It was found that the adsorption of Cs causes changes in the spectra of the core levels of Bi 4f, Bi 5d, and Se 3d. It has been established that Cs atoms are adsorbed predominantly on Bi atoms in the upper surface layer. The states of the valence band are studied for a clean Bi2Se3 surface and for the Cs/Bi2Se3 interface. Near the Fermi level, 2D topological states have been found. Two induced surface states appear in the region of the valence band upon adsorption of Cs.

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Orbital contributions in the element-resolved valence electronic structure of Bi2Se3

Cited by 5 publications

References 45 publications

Phase Quantification of Heterogeneous Surfaces Using DFT-Simulated Valence Band Photoemission Spectra

Phase Quantification of Heterogeneous Surfaces Using DFT-Simulated Valence Band Photoemission Spectra

Atomic-Site-Specific Surface Valence-Band Structure from X-Ray Standing-Wave Excited Photoemission

Электронная структура ультратонких интерфейсов Cs/Bi-=SUB=-2-=/SUB=-Se-=SUB=-3-=/SUB=-

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