scholarly journals Accurate determination of the valence band edge in hard x-ray photoemission spectra using GW theory

2016 ◽  
Vol 119 (16) ◽  
pp. 165703 ◽  
Author(s):  
Johannes Lischner ◽  
Slavomír Nemšák ◽  
Giuseppina Conti ◽  
Andrei Gloskovskii ◽  
Gunnar Karl Pálsson ◽  
...  
2021 ◽  
Author(s):  
Giorgia Olivieri ◽  
Gregor Kladnik ◽  
Dean Cvetko ◽  
Matthew A. Brown

The electronic structure of hydrated nanoparticles can be unveiled by coupling a liquid microjet with a resonant photoemission spectroscopy.


2021 ◽  
Vol 2 (3) ◽  
pp. 274-283
Author(s):  
Masaya Ichimura

The band alignment of Mg(OH)2-based heterostructures is investigated based on first-principles calculation. (111)-MgO/(0001)-Mg(OH)2 and (0001)-wurtzite ZnO/(0001)-Mg(OH)2 heterostructures are considered. The O 2s level energy is obtained for each O atom in the heterostructure supercell, and the band edge energies are evaluated following the procedure of the core-level spectroscopy. The calculation is based on the generalized gradient approximation with the on-site Coulomb interaction parameter U considered for Zn. For MgO/Mg(OH)2, the band alignment is of type II, and the valence band edge of MgO is higher by 1.6 eV than that of Mg(OH)2. For ZnO/Mg(OH)2, the band alignment is of type I, and the valence band edge of ZnO is higher by 0.5 eV than that of Mg(OH)2. Assuming the transitivity rule, it is expected that Mg(OH)2 can be used for certain types of heterostructure solar cells and dye-sensitized solar cells to improve the performance.


1991 ◽  
Vol 240 ◽  
Author(s):  
Emil S. Koteies

ABSTRACTWe have developed a novel experimental technique for accurately determining band offsets in semiconductor quantum wells (QW). It is based on the fact that the ground state heavy- hole (HH) band energy is more sensitive to the depth of the valence band well than the light-hole (LH) band energy. Further, it is well known that as a function of the well width, Lz, the energy difference between the LH and HH excitons in a lattice matched, unstrained QW system experiences a maximum. Calculations show that the position, and more importantly, the magnitude of this maximum is a sensitive function of the valence band offset, Qy, which determines the depth of the valence band well. By fitting experimentally measured LH-HH splittings as a function of Lz, an accurate determination of band offsets can be derived. We further reduce the experimental uncertainty by plotting LH-HH as a function of HH energy (which is a function of Lz ) rather than Lz itself, since then all of the relevant parameters can be precisely determined from absorption spectroscopy alone. Using this technique, we have derived the conduction band offsets for several material systems and, where a consensus has developed, have obtained values in good agreement with other determinations.


MRS Advances ◽  
2019 ◽  
Vol 4 (40) ◽  
pp. 2217-2222
Author(s):  
Renu Choudhary ◽  
Rana Biswas ◽  
Bicai Pan ◽  
Durga Paudyal

AbstractMany novel materials are being actively considered for quantum information science and for realizing high-performance qubit operation at room temperature. It is known that deep defects in wide-band gap semiconductors can have spin states and long coherence times suitable for qubit operation. We theoretically investigate from ab-initio density functional theory (DFT) that the defect states in the hexagonal silicon carbide (4H-SiC) are potential qubit materials. The DFT supercell calculations were performed with the local-orbital and pseudopotential methods including hybrid exchange-correlation functionals. Di-vacancies in SiC supercells yielded defect levels in the gap consisting of closely spaced doublet just above the valence band edge, and higher levels in the band gap. The divacancy with a spin state of 1 is charge neutral. The divacancy is characterized by C-dangling bonds and a Si-dangling bonds. Jahn-teller distortions and formation energies as a function of the Fermi level and single photon interactions with these defect levels will be discussed. In contrast, the anti-site defects where C, Si are interchanged have high formation energies of 5.4 eV and have just a single shallow defect level close to the valence band edge, with no spin. We will compare results including the defect levels from both the electronic structure approaches.


2018 ◽  
Author(s):  
Jorick Maes ◽  
Nicolo Castro ◽  
Kim De Nolf ◽  
Willem Walravens ◽  
Benjamin Abécassis ◽  
...  

<div> <div> <div> <p>The accurate determination of the dimensions of a nano-object is paramount to the de- velopment of nanoscience and technology. Here, we provide procedures for sizing quasi- spherical colloidal nanocrystals (NCs) by means of small-angle x-ray scattering (SAXS). Using PbS NCs as a model system, the protocols outline the extraction of the net NC SAXS pattern by background correction and address the calibration of scattered x-ray intensity to an absolute scale. Different data analysis methods are compared, and we show that they yield nearly identical estimates of the NC diameter in the case of a NC ensemble with a monodisperse and monomodal size distribution. Extending the analysis to PbSe, CdSe </p> </div> </div> <div> <div> <p>and CdS NCs, we provide SAXS calibrated sizing curves, which relate the NC diameter and the NC band-gap energy as determined using absorbance spectroscopy. In compari- son with sizing curves calibrated by means of transmission electron microscopy (TEM), we systematically find that SAXS calibration assigns a larger diameter than TEM calibration to NCs with a given band gap. We attribute this difference to the difficulty of accurately sizing small objects in TEM images. To close, we demonstrate that NC concentrations can be directly extracted from SAXS patterns normalized to an absolute scale, and we show that SAXS-based concentrations agree with concentration estimates based on absorption spectroscopy.</p></div></div></div>


2006 ◽  
Vol 3 (6) ◽  
pp. 1850-1853 ◽  
Author(s):  
Y. Ishitani ◽  
W. Terashima ◽  
S. B. Che ◽  
A. Yoshikawa

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