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- Title
THEORETICAL MODELING OF THE ELECTRONIC PROPERTIES CORE AND SURFACE OF CdSe<sub>1-x</sub>Te<sub>x</sub> CHALCOGENIDE NANOCRYSTALS VIA DFT CALCULATION.
- Authors
HUSSEIN, M. T.; FAYYADH, H. A.
- Abstract
II-VI zinc-blende CdSe1-xTexternary semiconductor alloy nanocrystals core and oxidized surface are investigated using Ab- initio Density functional theory (Ab-initio-DFT) at the generalized-gradient approximation (GGA) level with STO-3G basis set coupled with large unit cell method(LUC). Calculations include only 8 core atoms for concentration (x=0, 0.5, 1) with 3D periodic boundary condition (PBC) and using 2D (PBC) with particular regard to the oxygenated (001)-(1x1) slab geometry surface. Many properties included total energy , cohesive energy , energy gap , valence and conduction band width and density of states for core and surface part have been investigated. The results obtained show that the lattice constant of CdSe1-xTex nanocrystal increases with increasing the Te concentration, and the lattice constant for the surface part is smaller than of core part. Results for CdSe and CdTe core part for 8 atoms show the value of energy gap are equal to (1.774 , 3.330)eV respectively, while the energy gap for Cd8Se8- O4 and Cd8Te8-O4 at the same core part are equal to (0.010, 0.054)eV respectively. The energy gap for alloying composition CdSe0.5Te0.5 for 8 core atoms is equal to (2.545 eV) its between that for CdSe and CdTe , while the energy gap for Cd8Se4Te4-O4 at the same core part is equal to (0.032) eV.
- Publication
Chalcogenide Letters, 2016, Vol 13, Issue 12, p537
- ISSN
1841-4834
- Publication type
Academic Journal