IN SILICO STUDY OF THE ATOMIC AND ELECTRONIC STRUCTURE OF QUANTUM DOTS OF THE CdTe FAMILY DOPED WITH ATOMS OF RARE EARTH ELEMENTS
A. N. Kravtsova, S. A. Suchkova, M. B. Fayn, A. V. Soldatov
Southern Federal University, Rostov-on-Don, Russia
Keywords: квантовые точки, теллурид кадмия, допирование, редкоземельные элементы, атомная и электронная структура, компьютерное моделирование, XANES спектроскопия, quantum dots, cadmium telluride, doping, rare earth elements, atomic and electronic structures, computer simulation, XANES spectroscopy
Abstract
An in silico study of semiconductor quantum dots of the CdTe family doped with atoms of rare earth elements is performed based of density functional theory. An ab initio computer design of quantum dots based on CdTe nanoparticles doped with Eu и Gd atoms is carried out. Partial densities of states of CdTe:Eu and CdTe:Gd quantum dots are calculated and analyzed. X-ray absorption near edge (XANES) spectra near the Eu K-, L1-, and L3- and Gd K-, L1-, and L3-edges of CdTe:Eu and CdTe:Gd quantum dots are calculated. The sensitivity of XANES spectroscopy for the verification of parameters of a nanosized atomic structure of quantum dots based on CdTe particles doped with atoms of rare earth elements and the determination of the local atomic structure around the atoms of rare earth elements in quantum dots is demonstrated.
|
