Kasim, T. (2014). A Study of the electronic structure of CdS Nanocrystals using density functional theory. , 12(24), 25-32.
Thekra Kasim. "A Study of the electronic structure of CdS Nanocrystals using density functional theory". , 12, 24, 2014, 25-32.
Kasim, T. (2014). 'A Study of the electronic structure of CdS Nanocrystals using density functional theory', , 12(24), pp. 25-32.
Kasim, T. A Study of the electronic structure of CdS Nanocrystals using density functional theory. , 2014; 12(24): 25-32.

A Study of the electronic structure of CdS Nanocrystals using density functional theory

Iraqi Journal of Physics
Article 1, Volume 12, Issue 24, 2014, Pages 25-32
Author
Thekra Kasim
Abstract
Density Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.
Keywords
Electronic structure; nanocrystals; Density functional theory
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