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Web Site: www.ijaiem.org Email: editor@ijaiem.org, editorijaiem@gmail.com Volume 2, Issue 3, March 2013 ISSN 2319 - 4847
Ab-initio density function theory used to studying the electronic properties of Indium Arsenide nanocrystal
Mohammed T. Hussein1, Akram H. Taha2 and Raied K. Jamal3
1,2,3
ABSTRACT
The electronic properties such as energy gap, total energy, lattice constant, cohesive energy, and density of states have been studied for InAs nanocrystal, with dimension (1.17-2.32)nm. Ab-initio density functional theory (DFT) at the generalized gradient approximation (GGA) level coupled with large unit cell (LUC) method were carried out to determine these properties. The Gaussian 03 package of restricted Hartree-Fock method is used throughout this study. The results show that the energy gap and cohesive energy decreases with the increasing of the size of nanocrystal. Also, we found the density of states to increase with increasing of number of core atoms.
1. INTRODUCTION
A considerable attention has been received in the last decades for the zinc-blend III-IV semiconductors, e.g., InP, InAs, InSb, GaAs, and GaSb, since it has been known their potential employ as basic materials for light-emitting diodes, infrared detectors, quantum dots, and quantum well applications [1-3] consequently. These types of semiconductors, due to their fundamental properties and band topologies, have been investigated theoretically as well as experimentally [4-7]. The III-V semiconductor compounds are not only profound technological importance, but the relative simplicity of their growth by molecular beam epitaxy (MBE) has also enabled many well-controlled experimental and theoretical investigations [8]. Single and multiple InAs quantum dot (QD) layers have been explored for their potential use in the implantation of GaAs-based optical devices [9-11]. In this work several properties have been calculated such as energy gap,lattice constant, electrical affinity, and cohesive energy as well as density of states.
2.
THEORY
Hohenberg and Kohn in 1964 proved two theorems [12]. The first theorem states that the electron density determines the external potential (to within an additive constant). And the second theorem establishes a variational principle; for any positive definite trial density, t, such that
t (r ) dr N
then
E ( t ) E0
(1)
The two theorems lead to the function statement of density functional theory;
{ E [ ] ( ( r ) d r N )} 0 (2)
(3)
(r V ext . [ ] V ) dr ext .
(4)
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E[ ] Ts [ ] Vext . [ ] VH [ ] E xc [ ]
Where the exchange-correlation functional has introduced [14]
(5) ( 6)
E xc [ ] (T [ ] Ts [ ]) (Vee [ ] VH [ ])
The large unit cell (LUC) is a supercell method that was use for the simulation of band structure of bulk material and had been adopted recently for the description of nanocrystals [15]. In this work the abinitio-DFT is used to calculate the electronic properties coupled with large unit cell method. Computer programs are prepared to perform compution using fortran as a programming language. Position and properties of atoms which compose these crystals, are extended as input data. The final LUC-AB-DFT equation are embodied in these computer routines and solved by iterative methods.
Where EFree is the free atom sp shell energy [20], the cohesive energy must be corrected to the zero-point motion of the nuclei [21], but in this work we neglect E0 due to its small rate of correction compared with the total energy value. Figure (5) shows the cohesive energy as a function of number of core atoms. The cohesive energy decreases with the increasing of core atoms. The total energy as a function of number of core atom is shown in figure (6), the total energy decreases linearly as the number of core atoms increases [22]. Figure (7,8) shows the density of states as function of orbital energy. The degeneracty of states has maximum (5 and 35) for (16 and 64) atoms respectively. The high degenerate state seen in the core reflects the high symmetry equal bond lengths and angles in the prefect structure.
(a) Figure 1 InAs nanocrystal a- core with 16 atom , b- core with 64 atom
(b)
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Figure 2 Total energy Vs lattice constant for 16 atom of InAs core nanocrystal
Figure 3 Total energy Vs lattice constant for 64 atom core InAs nanocrystal
Figure 4 shows the energy gap as a function of the No. of core atoms
Figure 6 The relationship between the total energy and the number of core atoms of InAs nanocrystal
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Figure 7 The density of states for InAs nanocrystal of 16 atoms LUC where Eg = 2.55eV
Figure 8 The density of states for InAs nanocrystal of 64 atoms LUC , where Eg=2.43eV
4. CONCLUSION
The total energy at equilibrium lattice constant and cohesive energy are a comparable with the experimental result [23] with percentage error 4% in the determined lattice constant. The sesult shows that the total energy and cohesive energy decreases with the increasing of core atoms. Also the degenerate of states increases with the number of core atoms.
REFERENCES
[1] D. E. Aspnes and A. A. Studna, Dielectric functions and optical parameters of Si, Ge, GaP, GaAs, GaSb, InP, InAs, and InSb from 1.5 to 6.0 eV, Pyhs. Rev. B (27), pp. 985, 1983. [2] B. R. Bennett and R. A. Sorref. Electrorefraction and electroabsorption in InP, GaAs. GaSb, nad InSb, IEEE J. Quantum Electron. (23), pp. 2159, 1987. [3] M. Razeghi, Nature (London) 369, 631, 1994. [4] J. R. Chelikowsky and M. L. Cohen,Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semicon- ductors Phys. Rev. B (14), pp. 556, 1976. [5] D. J. Chadi, Localized Defects in Semiconductors, Pys. Rev. B (16), pp. 790, 1977. [6] L. Gorczca, N. E.Christensen, and M. Alouani, Pyhs. Rev. B (39), pp. 7705, 1989. [7] K. J. Chang, S. Froyen, and M. L. Cohen, Pressure coefficients of band gaps in semiconductors , Solid State Commun. (50), pp. 105, 1984. [8] Frank Grosse, William Barvosa , Jenna Zinck, Matthew Wheeler, and Mark F. Gyure, Arsenic flux dependence of island nucleation on InAs(001), Phys. Rev let. (89), No. 11, pp. 116102, 2002. [9] D. L. Huffaker, G. Park, Z. Zou, O. B. Shchekin, and D. G. Deppe, 1-3 mroom-temperature GaAs-based quantum-dot laser Appl. Phys. Lett. (73), pp. 2564, 1998. [10] S. Dommers, V. V. Temnov, U. Woggon, J. Gomis, J. Martinez-Pastor, M. Laemmlin, and D. Bimberg, Appl. Phys. Let., (90), pp. 3350, 2007. [11] M. P. Lumb, P. N. stavrinou, E. M. Clarke, R. Murray, C. G. Leburn, C. Jappy, and W. Sibbett, Dispersionless saturable absorber mirrors with large modulation depths and low saturation fluencies, Appl. Phys. B (97), pp. 53, 2009. [12] P. Hohenberg, W. Kohn, Inhomogeneous Electron Gas, Phys. Rev. (136), pp. 864, 1964.
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