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.
Highlights
The size-dependent properties of semiconductor nanocrystals have attracted considerable interest from physicists and chemists both because of the scientific questions they raise and because of their potential technological applications[1]
Past theoretical studies of electronic and structural properties have included effective mass calculations, tight binding calculations, band-structure discretization, and other approaches [3,4]. Such varied schemes have been suggested because semiconductor nanocrystals are in a difficult size regime: they are generally too big for molecular techniques but too small for a bulk computation that ignores the nanocrystal surface
CdS was one of the first semiconductor materials to be used for thin-film transistors (TFTs)[6]
Summary
The size-dependent properties of semiconductor nanocrystals have attracted considerable interest from physicists and chemists both because of the scientific questions they raise and because of their potential technological applications[1]. We were used density functional theory at the generalized-gradient approximation level (Perdew, Burke, and Ernzerhof PBE approximation) coupled with large unit cell method (LUC- DFT) to simulate the electronic structure of CdS which is a well developed theory that had been applied repeatedly for the nanocrystals electronic structure [7,8,9]. Density functional theory at the generalized gradient approximation level coupled with large unit cell method (LUC-DFT) is used to simulate the electronic structure of zincblende cadmium sulfide nanocrystals.
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