Forrmation of Si - Ge Alloy Nanocrystals: First-Principles Calculation
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Abstract
In this report, we employed first-principles calculation within the framework of density functional theory in generalized gradient approximation to analyze the stability of Si1-xGex alloys (x=0.0625, 0.1875; 0.3125; 0.6250 and 0.8125) in face-centered cubic (FCC) crystal-structure. The results show that the substitution of Ge atoms into Si sites is stable with the relevant compositions and the lattice constant of the alloy is gradually increased with the composition x. These are in good agreement with experimental results obtained from analyses of Si-Ge nanocrystals prepared by co-sputtering method.
Keywords
Si-Ge alloys, nano-crystal, density functional theory, generalized gradient approximation
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References
[1]. S. F. Ren, W. Cheng, P. Y. Yu, Phys. Rev. B, 69, (2004) 235.
[2]. L. S. Lannin, Phys. Rev. Β 16, (1977) 1510.
[3] . F. Yndurain, Phys. Rev. B, 18, (1978) 2876.
[4] . H.H. Burke, I.P. Herman, Phys. Rev. B, 48, (1993) 15016.
[5] . P. Hohenberg and W. Kohn, Phys. Rev. B, 136, (1964) 864.
[6]. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B, 46, (1992) 6671.
[7]. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett, 77. (1996) 3865.
[8]. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B, 69, (2004) 075102.
[9]. E. 1. Proynov, E. Ruiz, A. Vela, and D. R. Salahud, Int. J. Quantum Chem, S29, (1995) 61-78.
[10]. B. Hammer, K. W. Jacobsen, and J. K. Norskov, Phys, Rev. Lett, 70, (1993) 3971.
[11]. B. Hammer and M. Scheffler, Phys. Rev. Lett, 74, (1995) 3487.
[12]. D. B. Hamann, Phys. Rev. Lett. 76, (1996) 660; Р. Н. T. Philipsen, G. te Velde, and E.J. Baerends, Chem. Phys. Lett, 226, (1994) 583.
[13]. M. Scheffler, Phys. Rev. Lett, 74, (1995) 3487.
[14]. V. Ozolins and M. Körling, Phys. Rev. B, 48, (1993) 18304.
[15]. P.D. Murnaghan, Proceedings of the National Academy of Sciences of the United States of America, 30, (1944) 244-247.
[16]. N. T. Giang, L. T. Cong, N. D. Dung, T. V. Quang. and N.N.Ha, Journal of Physics and Chemicstry of Solids, 93 (2016) 121-125.
[17]. N. N. Ha, N. T. Giang, T. T. T. Thuy, N. N. Trung, N. D. Dung, S. Saeed, and T. Gregokiewicz, Nanotechnology, 26, (2015) 375701.
[18]. N. N. Ha, N. T. Giang, T. N. Khiem, N. D. Dung, and T. Gregokiewicz, Phys. Status Solidi RRL, 10, (2016) 824-827.
[19]. B. D. Cullity, Elements of X-Ray diffraction, 78-100, Addison Wesley Publishing Company, Massachusetts, 1 edition, 1956.
[2]. L. S. Lannin, Phys. Rev. Β 16, (1977) 1510.
[3] . F. Yndurain, Phys. Rev. B, 18, (1978) 2876.
[4] . H.H. Burke, I.P. Herman, Phys. Rev. B, 48, (1993) 15016.
[5] . P. Hohenberg and W. Kohn, Phys. Rev. B, 136, (1964) 864.
[6]. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B, 46, (1992) 6671.
[7]. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett, 77. (1996) 3865.
[8]. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B, 69, (2004) 075102.
[9]. E. 1. Proynov, E. Ruiz, A. Vela, and D. R. Salahud, Int. J. Quantum Chem, S29, (1995) 61-78.
[10]. B. Hammer, K. W. Jacobsen, and J. K. Norskov, Phys, Rev. Lett, 70, (1993) 3971.
[11]. B. Hammer and M. Scheffler, Phys. Rev. Lett, 74, (1995) 3487.
[12]. D. B. Hamann, Phys. Rev. Lett. 76, (1996) 660; Р. Н. T. Philipsen, G. te Velde, and E.J. Baerends, Chem. Phys. Lett, 226, (1994) 583.
[13]. M. Scheffler, Phys. Rev. Lett, 74, (1995) 3487.
[14]. V. Ozolins and M. Körling, Phys. Rev. B, 48, (1993) 18304.
[15]. P.D. Murnaghan, Proceedings of the National Academy of Sciences of the United States of America, 30, (1944) 244-247.
[16]. N. T. Giang, L. T. Cong, N. D. Dung, T. V. Quang. and N.N.Ha, Journal of Physics and Chemicstry of Solids, 93 (2016) 121-125.
[17]. N. N. Ha, N. T. Giang, T. T. T. Thuy, N. N. Trung, N. D. Dung, S. Saeed, and T. Gregokiewicz, Nanotechnology, 26, (2015) 375701.
[18]. N. N. Ha, N. T. Giang, T. N. Khiem, N. D. Dung, and T. Gregokiewicz, Phys. Status Solidi RRL, 10, (2016) 824-827.
[19]. B. D. Cullity, Elements of X-Ray diffraction, 78-100, Addison Wesley Publishing Company, Massachusetts, 1 edition, 1956.