Back
 WJCMP  Vol.2 No.3 , August 2012
Band Structure of AlSb Nanoclusters
Abstract: Ab initio restricted Hartree-Fock method within the framework of large unit cell formalism is used to investigate the band structure of AlSb nanoclusters. Large unit cells of 8, 16, 54, 64 and 128 atoms are used to analyze the cohesive energy, energy gap, valence bandwidth, and the density of states of the energy levels for AlSb nanoclusters. The results of the present work revealed that the band structure of AlSb nanoclusters differs significantly from that of the bulk AlSb crystal. Also, it is found that the valence band width and the cohesive energy (absolute value) increase as the AlSb crystal size increases, and they tend to stabilize for nanoclusters of more than 50 atoms.
Cite this paper: H. Isa and A. Abdul-Lettif, "Band Structure of AlSb Nanoclusters," World Journal of Condensed Matter Physics, Vol. 2 No. 3, 2012, pp. 129-132. doi: 10.4236/wjcmp.2012.23021.
References

[1]   M. Grundmann, “The Physics of Semiconductors,” 2nd Edition, Springer-Verlag, Heidelberg, 2010. doi:10.1007/978-3-642-13884-3

[2]   D. Aberg, P. Erhart, A. J. Williamson and V. Lordi, “Intrinsic Point Defects in Aluminum Antimonide,” Physical Review B, Vol. 77, No. 16, 2008, pp. 165206-165216.

[3]   W. J. Hehre, L. Random, P. von R. Schleyer and J. Pople, “Ab Initio Molecular Orbital Theory,” John Wiley and Sons, Ltd., Hoboken, 1986.

[4]   R. Mohammad and S. Katircio?lu, “The Electronic Band Structure of AlN, AlSb, AlAs and their ternary alloys within,” International Journal of Modern Physics B, Vol. 20, No. 22, 2006, pp. 3199-3221. doi:10.1142/S0217979206035394

[5]   A. De and C. E. Pryor, “Predicted Band Structures of III-V Semiconductors in the Wurtzite Phase,” Department of Physics and Astronomy and Optical Science and Technology Center, University of Iowa, Iowa, 2009.

[6]   M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., “Gaus- sian 03, Revision B.01,” Gaussian, Inc., Pittsburgh, 2003.

[7]   A. H. Harker and F. P. Larkins, “A Large Unit Cell Semiempirical Molecular Orbital Approach to the Properties of Solids. I. General Theory,” Journal of Physics C: Solid State Physics, Vol. 12, No. 13, 1979, pp. 2487-2495.

[8]   H. Dorsett and A. White, “Overview of Molecular Modelling and Ab Initio Molecular Orbital Methods Suitable for Use with Energetic Materials,” DSTO Aeronautical and Maritime Research Laboratory, Salisbury, 2000.

[9]   V. Magnasco, “Methods of Molecular Quantum Mechanics,” John Wiley & Sons, Ltd., Genoa, 2009. doi:10.1002/9780470684559

[10]   M. A. Abdulsattar, “Size Effects of Semiempirical Large Unit Cell Method in Comparison with Nanoclusters Properties of Diamond-Structured Covalent Semiconductors,” Physica E: Low-Dimensional Systems and Nanostructures, Vol. 41, No. 9, 2009, pp. 1679-1688. doi:10.1016/j.physe.2009.06.003

[11]   W. Demtr?der, “Molecular Physics: Theoretical Principles and Experimental Methods,” Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2005. doi:10.1002/9783527618095

[12]   R. Ahmed, Fazal-e-Aleem, S. J. Hashemifar, H. Rashid and H. Akbarzadeh, “Physical Properties of III-Antiminodes—A First Principles Study,” Communications in Theoretical Physics, Vol. 52, No. 3, 2009, pp. 527-533. doi:10.1088/0253-6102/52/3/28

[13]   R. W. G. Wyckoff, “Crystal Structures,” 2nd Edition, R. E. Krieger, Malabar, 1986.

[14]   R. Mohammad, “The Electronic Band Structure of III (In, Al, Ga)-V (N, As, Sb) Compounds and Ternary Alloys,” M.Sc. Thesis, Middle East Technical University, Cankaya, 2005.

[15]   L. N. Nikitina, S. V. Obukhov and V. G. Tyuterev, “Ab Initio Calculation of the Deformation Potentials for Intervalley Phonon-Assisted Transition in АIIIВV Crystals with Sphalerite Structure,” Russian Physics Journal, Vol. 52, No. 7, 2009, pp. 742-748. doi:10.1007/s11182-009-9289-1

 
 
Top