ترغب بنشر مسار تعليمي؟ اضغط هنا

Tight-binding calculations of image charge effects in colloidal nanoscale platelets of CdSe

285   0   0.0 ( 0 )
 نشر من قبل Ramzi Benchamekh
 تاريخ النشر 2013
  مجال البحث فيزياء
والبحث باللغة English




اسأل ChatGPT حول البحث

CdSe nanoplatelets show perfectly quantized thicknesses of few monolayers. They present a situation of extreme, yet well defined quantum confinement. Due to large dielectric contrast between the semiconductor and its ligand environment, interaction between carriers and their dielectric images strongly renormalize bare single particle states. We discuss the electronic properties of this original system in an advanced tight-binding model, and show that Coulomb interactions, including self-energy corrections and enhanced electron-hole interaction, lead to exciton binding energies up to several hundred meVs.



قيم البحث

اقرأ أيضاً

We extend a tight-binding total energy method to include f-electrons, and apply it to the study of the structural and elastic properties of a range of elements from Be to U. We find that the tight-binding parameters are as accurate and transferable f or f-electron systems as they are for d-electron systems. In both cases we have found it essential to take great care in constraining the fitting procedure by using a block-diagonalization procedure, which we describe in detail.
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we extend the existing methodology of creating Wannier tight-binding models from first-principles calculations by introducing the symmetrization post-processing step, which enables the production of Wannier-like models that respect the symmetries of the considered crystal. Furthermore, we implement automatic workflows, which allow for producing a large number of tight-binding models for large classes of chemically and structurally similar compounds, or materials subject to external influence such as strain. As a particular illustration, these workflows are applied to strained III-V semiconductor materials. These results can be used for further study of topological phase transitions in III-V quantum wells.
The topological order of single-crystal Bi and its surface states on the (111) surface are studied in detail based on empirical tight-binding (TB) calculations. New TB parameters are presented that are used to calculate the surface states of semi-inf inite single-crystal Bi(111), which agree with the experimental angle-resolved photoelectron spectroscopy results. The influence of the crystal lattice distortion is surveyed and a topological phase transition is found that is driven by in-plane expansion. In contrast with the semi-infinite system, the surface-state dispersions on finite-thickness slabs are non-trivial irrespective of the bulk topological order. The role of the interaction between the top and bottom surfaces in the slab is systematically studied, and it is revealed that a very thick slab is required to properly obtain the bulk topological order of Bi from the (111) surface state: above 150 biatomic layers in this case.
253 - M. Mohr , C. Thomsen 2008
We present first-principles calculations on bulk CdSe and CdSe nanowires with diameters of up to 22 AA. Density functional linear combination of atomic orbitals and plane wave calculations of the electronic and structural properties are presented and discussed. We use an iterative, symmetry-based method to relax the structures into the ground state. We find that the band gap depends on surface termination. Vibrational properties in the whole Brillouin zone of bulk CdSe and the zone-center vibrations of nanowires are calculated and analyzed. We find strongly size-dependent and nearly constant modes, depending on the displacement directions. A comparison with available experimental Raman data is be given.
144 - Walter A. Harrison 2008
An earlier analysis of manganese oxides in various charge states indicated that free-atom term values and universal coupling gave a reasonable account of the cohesion. This approach is here extended to LaxSr(1-x)MnO3 in a perovskite structure, and a wide range of properties, with comparable success, including the cohesion, as a function of x. Magnetic and electronic properties are treated in terms of the same parameters and the cluster orbitals used for cohesion. This includes an estimate of the Neel and Curie-Weiss temperatures for SrMnO3, an antiferromagnetic insulator, and the magnitude of a Jahn-Teller distortion in LaMnO3 which makes it also insulating with (100) ferromagnetic planes (due to a novel double-exchange for the distorted state), antiferromagnetically stacked, as observed. We estimate the Neel temperature and its volume dependence, and the ferromagnetic Curie-Weiss temperature which applies between the Neel and Jahn-Teller temperatures. We expect hopping conductivity when there is doping (0<x<1) and estimate it in the context of small-polaron theory. It is in accord with experiment between the Neel and Jahn-Teller temperatures, but below the Neel temperature the conduction appears to be band-like, for which we estimate a hole mass as enhanced in large-polaron theory. We see that above the Jahn-Teller temperature LaMnO3 should be metallic as observed, and paramagnetic with a ferromagnetic Curie-Weiss constant which we estimate. Many of these predictions are not so accurate, but are sufficiently close to provide a clear understanding of all of these properties in terms of a simple theory and parameters known at the outset. We provide also these parameters for Fe, Co, and Ca so that formulae for the properties can readily be evaluated for similar systems.
التعليقات
جاري جلب التعليقات جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
mircosoft-partner

هل ترغب بارسال اشعارات عن اخر التحديثات في شمرا-اكاديميا