اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدUnderstanding the roles of electronic effect in CO on Pt-Sn alloy surface via band structure measurements
198
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
Using angle-resolved photoemission spectroscopy, we show the direct evidence of charge transfer between adsorbed molecules and metal substrate, i.e. chemisorption of CO on Pt(111) and Pt-Sn/Pt(111) 2x2 surfaces. The observed band structure shows a unique signature of charge transfer as CO atoms are adsorbed,revealing the roles of specific orbital characters participating in the chemisorption process. As the coverage of CO increases, the degree of charge transfer between CO and Pt shows clear difference to that of Pt-Sn. With comparison to DFT calculation results, the observed distinct features in the band structure are interpreted as backdonation bonding states of Pt molecular orbital to the 2{pi} orbital of CO. Furthermore, the change in the surface charge concentration, measured from the Fermi surface area, shows Pt surface has a larger charge concentration change than Pt-Sn surface upon CO adsorption. The difference in the charge concentration change between Pt and Pt-Sn surfaces reflects the degree of electronic effects during CO adsorption on Pt-Sn.
قيم البحث
اقرأ أيضاً
The Weyl semimetal NbP exhibits a very small Fermi surface consisting of two electron and two hole pockets, whose fourfold degeneracy in $k$ space is tied to the rotational symmetry of the underlying tetragonal crystal lattice. By applying uniaxial s
tress, the crystal symmetry can be reduced, which successively leads to a degeneracy lifting of the Fermi-surface pockets. This is reflected by a splitting of the Shubnikov-de Haas frequencies when the magnetic field is aligned along the $c$ axis of the tetragonal lattice. In this study, we present the measurement of Shubnikov-de Haas oscillations of single-crystalline NbP samples under uniaxial tension, combined with state-of-the-art calculations of the electronic band structure. Our results show qualitative agreement between calculated and experimentally determined Shubnikov-de Haas frequencies, demonstrating the robustness of the band-structure calculations upon introducing strain. Furthermore, we predict a significant shift of the Weyl points with increasing uniaxial tension, allowing for an effective tuning to the Fermi level at only 0.8% of strain along the $a$ axis.
We report the understanding of the electronic band structure of $Cs_4CuSb_2Cl_{12}$ perovskite through first-principles density-functional theory calculations. We find that the most stable state has the antiferromagnetic configuration where each $[Cu
Cl_6]$ octahedral chain along the [010] direction is antiferromagnetic. The reasonable band structure of the compound can be obtained only if both the correct magnetic order and the improved exchange interaction of the Cu $it{d}$ electrons are taken into account.
We experimentally investigate the current-induced magnetization reversal in Pt/[Co/Ni]$_3$/Al multilayers combining the anomalous Hall effect and magneto-optical Kerr effect techniques in crossbar geometry. The magnetization reversal occurs through n
ucleation and propagation of a domain of opposite polarity for a current density of the order of 0.3 TA/m$^2$. In these experiments we demonstrate a full control of each stage: i)the {O}rsted field controls the domain nucleation and ii) domain-wall propagation occurs by spin torque from the Pt spin Hall effect. This scenario requires an in-plane magnetic field to tune the domain wall center orientation along the current for efficient domain wall propagation. Indeed, as nucleated, domain walls are chiral and Neel like due to the interfacial Dzyaloshinskii-Moriya interaction.
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We demonstrate the p
ower of large-scale electronic structure calculations with density functional theory (DFT) to build an atlas of preferential dopant sites for a range of M(II) and M(III) dopants in the representative III-V InP magic sized cluster (MSC). We quantify the thermodynamic favorability of dopants, which we identify to be both specific to the sites within the MSC (i.e., interior vs surface) and to the nature of the dopant atom (i.e., smaller Ga(III) vs larger Y(III) or Sc(III)). These observations motivate development of maps of the most and least favorable doping sites, which are consistent with some known experimental expectations but also yield unexpected observations. For isovalent doping (i.e., Y(III)/Sc(III) or Ga(III), we observed stronger sensitivity of the predicted energetics to the type of ligand orientation on the surface than to the dopant type, but divergent behavior is observed for whether interior doping is favorable. For charge balancing with M(II) (i.e., Zn or Cd) dopants, we show that the type of ligand removed during the doping reaction is critical. We show that limited cooperativity with dopants up to moderate concentrations occurs, indicating rapid single-dopant estimations of favorability from DFT can efficiently guide rational design. Our work emphasizes the strong importance of ligand chemistry and surface heterogeneity in determining paths to favorable doping in quantum dots, an observation that will be general to other III-V and II-VI quantum dot systems generally synthesized with carboxylate ligands.
The incorporation of bismuth (Bi) in GaAs results in a large reduction of the band gap energy (E$_g$) accompanied with a large increase in the spin-orbit splitting energy ($bigtriangleup_{SO}$), leading to the condition that $bigtriangleup_{SO} > E_g
$ which is anticipated to reduce so-called CHSH Auger recombination losses whereby the energy and momentum of a recombining electron-hole pair is given to a second hole which is excited into the spin-orbit band. We theoretically investigate the electronic structure of experimentally grown GaBi$_x$As$_{1-x}$ samples on (100) GaAs substrates by directly comparing our data with room temperature photo-modulated reflectance (PR) measurements. Our atomistic theoretical calculations, in agreement with the PR measurements, confirm that E$_g$ is equal to $bigtriangleup_{SO}$ for $textit{x} approx$ 9$%$. We then theoretically probe the inhomogeneous broadening of the interband transition energies as a function of the alloy disorder. The broadening associated with spin-split-off transitions arises from conventional alloy effects, while the behaviour of the heavy-hole transitions can be well described using a valence band-anticrossing model. We show that for the samples containing 8.5% and 10.4% Bi the difficulty in identifying a clear light-hole-related transition energy from the measured PR data is due to the significant broadening of the host matrix light-hole states as a result of the presence of a large number of Bi resonant states in the same energy range and disorder in the alloy. We further provide quantitative estimates of the impact of supercell size and the assumed random distribution of Bi atoms on the interband transition energies in GaBi$_{x}$As$_{1-x}$. Our calculations support a type-I band alignment at the GaBi$_x$As$_{1-x}$/GaAs interface, consistent with recent experimental findings.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
