Calculation of Mg atom-metals XPS and Auger shifts using a ΔSCF excited atom model

Jennison, D. R.; Weightman, P.; Hannah, P H; Davies, M.G.

doi:10.1088/0022-3719/17/20/018

Cited by 23 publications

(13 citation statements)

References 22 publications

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“…For both Be and Mg, the calculated core-electron binding energies are within 0.3 eV of experimental values. [45][46][47][48][49][50][51][52][53] Finally we turn our attention to the prediction of coreelectron binding energies of adsorbed molecules. We have carried out calculations for four molecules, H 2 O, OH, CO and HCOO, on Cu(111).…”

Section: Resultsmentioning

confidence: 99%

Accurate absolute core-electron binding energies of molecules, solids, and surfaces from first-principles calculations

Kahk

Lischner

2019

Phys. Rev. Materials

112

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Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronic structure and chemical composition of molecules, solids and surfaces. However, the interpretation of measured spectra and the assignment of peaks to atoms in specific chemical environments is often challenging. Here, we address this problem and introduce a parameter-free computational approach for calculating absolute core-electron binding energies. In particular, we demonstrate that accurate absolute binding energies can be obtained from the total energy difference of the ground state and a state with an explicit core hole when exchange and correlation effects are described by a recently developed meta-generalized gradient approximation and relativistic effects are included even for light elements. We carry out calculations for molecules, solids and surface species and find excellent agreement with available experimental measurements. For example, we find a mean absolute error of only 0.16 eV for a reference set of 103 molecular core-electron binding energies. The capability to calculate accurate absolute core-electron binding energies will enable new insights into a wide range of chemical surface processes that are studied by x-ray photoelectron spectroscopy. arXiv:1904.04823v1 [cond-mat.mtrl-sci]

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Section: Resultsmentioning

confidence: 99%

Accurate absolute core-electron binding energies of molecules, solids, and surfaces from first-principles calculations

Kahk

Lischner

2019

Phys. Rev. Materials

112

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“…Figure 1 d shows the fine XPS spectra of Mg. The peak of Mg 1s located at 1303.6 eV can be observed in the spectrum of the ZnMgO film, and deviates from the peak of Mg (1303.3 eV) [ 31 ], which indicates that Mg loses the outer electrons. Further, in Figure 1 e, the binding energy of Zn 2p 3/2 in ZnMgO (1021.1 eV) is higher than that of Zn 2p 3/2 in ZnO (1021.0 eV), revealing that the Zn-O-Mg bonds are formed in ZnMgO film [ 27 ].…”

Section: Resultsmentioning

confidence: 99%

Effects of ZnMgO Electron Transport Layer on the Performance of InP-Based Inverted Quantum Dot Light-Emitting Diodes

et al. 2021

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An environment-friendly inverted indium phosphide red quantum dot light-emitting diode (InP QLED) was fabricated using Mg-doped zinc oxide (ZnMgO) as the electron transport layer (ETL). The effects of ZnMgO ETL on the performance of InP QLED were investigated. X-ray diffraction (XRD) analysis indicated that ZnMgO film has an amorphous structure, which is similar to zinc oxide (ZnO) film. Comparison of morphology between ZnO film and ZnMgO film demonstrated that Mg-doped ZnO film remains a high-quality surface (root mean square roughness: 0.86 nm) as smooth as ZnO film. The optical band gap and ultraviolet photoelectron spectroscopy (UPS) analysis revealed that the conduction band of ZnO shifts to a more matched position with InP quantum dot after Mg-doping, resulting in the decrease in turn-on voltage from 2.51 to 2.32 V. In addition, the ratio of irradiation recombination of QLED increases from 7% to 25% using ZnMgO ETL, which can be attributed to reduction in trap state by introducing Mg ions into ZnO lattices. As a result, ZnMgO is a promising material to enhance the performance of inverted InP QLED. This work suggests that ZnMgO has the potential to improve the performance of QLED, which consists of the ITO/ETL/InP QDs/TCTA/MoO3/Al, and Mg-doping strategy is an efficient route to directionally regulate ZnO conduction bands.

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“…Copper‐related peaks were observed at 954.87 eV and 926.1 eV corresponding to Cu 2p1/2 and Cu 2p3/2 spin orbitals, respectively. [ 35 ] Magnesium 1s orbital peak was observed at 1303.99 eV corresponding to metallic Mg. [ 36 ] At 50.63 eV Mg 2p peak was observed. [ 36 ] To confirm the absence of MgO in Cu‐5, Auger KLL was recorded.…”

Section: Resultsmentioning

confidence: 99%

“…[ 35 ] Magnesium 1s orbital peak was observed at 1303.99 eV corresponding to metallic Mg. [ 36 ] At 50.63 eV Mg 2p peak was observed. [ 36 ] To confirm the absence of MgO in Cu‐5, Auger KLL was recorded. The absence of MgO in Cu‐5 was confirmed from the absence of satellite peaks in between 310.45 eV and 305.99 eV corresponding to KLL Auger of Mg. [ 36,37 ] The O 1s spectrum was deconvoluted as two peaks positioned at 531.59 eV and 529.56 eV.…”

Section: Resultsmentioning

confidence: 99%

Spectroscopic investigation of Cu_xMg_0.2−xZn_0.8S (x = 0, 0.05, 0.10, 0.15) thin films for deep and dilute blue LED applications

Chattopadhyay

Misra

et al. 2021

Luminescence

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The effect of copper (Cu) doping on the luminescent properties of the spray deposited Mg0.2Zn0.8S thin films were investigated for the first time. The Mg0.2Zn0.8S film is an excellent luminescent material with strong blue emissions. In the current investigation, we doped Mg0.2Zn0.8S with Cu by taking (Cu + Mg) as 20 at% by keeping other element ratios constant. Among the different samples in the series, Cu0.05Mg0.15Zn0.8S has shown promising results with dark blue emission. Also, these films showed good structural formation with lower or no other impurities, which is evident from the X‐ray diffraction (XRD). Scanning electron microscopy (SEM), energy‐dispersive X‐ray spectroscopy (EDX) and atomic force microscopy (AFM) confirmed the improved material quality of Cu0.05Mg0.15Zn0.8S as compared to the pristine. Raman and X‐ray photoelectron spectroscopy (XPS) studies have been carried out for the samples. Various defects induced in the films were investigated by recording the photoluminescence (PL) spectra and Cu:(Mg0.2Zn0.8S) films exhibited the capability to produce dilute blue luminescence by absorbing ultraviolet (UV) light. The Cu0.05Mg0.15Zn0.8S film showed promising material property, which is suitable for light‐emitting diode (LED) applications.

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Calculation of Mg atom-metals XPS and Auger shifts using a ΔSCF excited atom model

Cited by 23 publications

References 22 publications

Accurate absolute core-electron binding energies of molecules, solids, and surfaces from first-principles calculations

Accurate absolute core-electron binding energies of molecules, solids, and surfaces from first-principles calculations

Effects of ZnMgO Electron Transport Layer on the Performance of InP-Based Inverted Quantum Dot Light-Emitting Diodes

Spectroscopic investigation of Cu_xMg_0.2−xZn_0.8S (x = 0, 0.05, 0.10, 0.15) thin films for deep and dilute blue LED applications

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Calculation of Mg atom-metals XPS and Auger shifts using a ΔSCF excited atom model

Cited by 23 publications

References 22 publications

Accurate absolute core-electron binding energies of molecules, solids, and surfaces from first-principles calculations

Accurate absolute core-electron binding energies of molecules, solids, and surfaces from first-principles calculations

Effects of ZnMgO Electron Transport Layer on the Performance of InP-Based Inverted Quantum Dot Light-Emitting Diodes

Spectroscopic investigation of CuxMg0.2−xZn0.8S (x = 0, 0.05, 0.10, 0.15) thin films for deep and dilute blue LED applications

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Spectroscopic investigation of Cu_xMg_0.2−xZn_0.8S (x = 0, 0.05, 0.10, 0.15) thin films for deep and dilute blue LED applications