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The prospects of Si-based optical emitting materials are optimistic because the materials are compatible with silicon microelectronics technology. Therefore, many experimental and theoretical studies are directed to the design of direct band-gap Si-based materials. Based on the core state effect, the electronegativity differences effect of component atoms and the symmetry effect, Si-based superlattices Si1－xSnx/Si were designed. We found that Si0.875Sn0.125/Si is a direct band-gap material. In the density functional theory frame, the results of plane pesupotential method show that Si0.875Sn0.125/Si is a direct band-gap superlattice with minimum band-gap at Γ point. We predict that the band gap of the material is 0.96 eV with the help of GW approximation method.
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Keywords:
- density functional theory /
- GW appoximation /
- Si-based superlattice
[1] Gnutzmanu U, Clavsecker K 1974 Appl. Phys. 3 9
[2] Schfer H C, Rsen B, Moritz H, Rizzi A, Lengeler B, Lüth H, Gerthsen D 1993 Appl. Phys. Lett. 62 2271
[3] Canham L T 1990 Appl. Phys. Lett. 57 1045
[4] Cullis A G, Canham L T 1991 Nature 353 335
[5] Hirschman K D, Tsybeskov L, Duttagupta S P, Fauchet P M 1996 Nature 384 338
[6] Walson W L, Szajowski P F, Brus L E 1993 Science 263 1242
[7] Pavesi L, Dal Negro L, Mazzoleni C, Franzo G, Priolo F 2000 Nature 408 440
[8] Huang M C, Zhang J L, Li H P, Zhu Z Z 2002 Chin. J. Lumin. 23 419(in Chinese)[黄美纯、张建立、李惠萍、朱梓忠 2002 发光学报23 419]
[9] Huang M C 2003 Theoretical Physics and a Number of Interdisciplinary Frontier Major Research Projects and Academic Exchanges Collection Beijing, China, January 15—17, 2003 pp197—208 (in Chinese) [黄美纯 2003 "理论物理学及其交叉科学若干前沿问题"重大研究计划2002年度学术交流会, 北京 2003年1月15日—17日,第197—208页] 〖10] Huang M C, Zhang J L, Li H P, Zhu Z Z 2002 Int. J. Mod. Phys. B 16 4279
[10] Hedin L 1965 Phys. Rev. A 139 796
[11] Hybertsen M S, Louie S G 1986 Phys. Rev. B 34 5390
[12] Shishkin M, Kresse G 2007 Phys. Rev. B 75 235102
[13] Fleszar A, Hanke W 2005 Phys. Rev. B 71 045207
[14] Huang M C 2005 Journal of Xiamen University (Natural Science) 44 874(in Chinese) [黄美纯 2005 厦门大学学报(自然科学版) 44 874]
[15] Hedin L, Lundqvist S 1969 Solid State Physics (Vol.23) (New York: Academic)
[16] Sole R D, Reining L, Godby R W 1994 Phys. Rev. B 49 8024
[17] Hybertsen M S, Louie S G 1985 Phys. Rev. Lett. 55 1418
[18] Troullier N, Martins J L 1993 Phys. Rev. B 43 1993
[19] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
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[1] Gnutzmanu U, Clavsecker K 1974 Appl. Phys. 3 9
[2] Schfer H C, Rsen B, Moritz H, Rizzi A, Lengeler B, Lüth H, Gerthsen D 1993 Appl. Phys. Lett. 62 2271
[3] Canham L T 1990 Appl. Phys. Lett. 57 1045
[4] Cullis A G, Canham L T 1991 Nature 353 335
[5] Hirschman K D, Tsybeskov L, Duttagupta S P, Fauchet P M 1996 Nature 384 338
[6] Walson W L, Szajowski P F, Brus L E 1993 Science 263 1242
[7] Pavesi L, Dal Negro L, Mazzoleni C, Franzo G, Priolo F 2000 Nature 408 440
[8] Huang M C, Zhang J L, Li H P, Zhu Z Z 2002 Chin. J. Lumin. 23 419(in Chinese)[黄美纯、张建立、李惠萍、朱梓忠 2002 发光学报23 419]
[9] Huang M C 2003 Theoretical Physics and a Number of Interdisciplinary Frontier Major Research Projects and Academic Exchanges Collection Beijing, China, January 15—17, 2003 pp197—208 (in Chinese) [黄美纯 2003 "理论物理学及其交叉科学若干前沿问题"重大研究计划2002年度学术交流会, 北京 2003年1月15日—17日,第197—208页] 〖10] Huang M C, Zhang J L, Li H P, Zhu Z Z 2002 Int. J. Mod. Phys. B 16 4279
[10] Hedin L 1965 Phys. Rev. A 139 796
[11] Hybertsen M S, Louie S G 1986 Phys. Rev. B 34 5390
[12] Shishkin M, Kresse G 2007 Phys. Rev. B 75 235102
[13] Fleszar A, Hanke W 2005 Phys. Rev. B 71 045207
[14] Huang M C 2005 Journal of Xiamen University (Natural Science) 44 874(in Chinese) [黄美纯 2005 厦门大学学报(自然科学版) 44 874]
[15] Hedin L, Lundqvist S 1969 Solid State Physics (Vol.23) (New York: Academic)
[16] Sole R D, Reining L, Godby R W 1994 Phys. Rev. B 49 8024
[17] Hybertsen M S, Louie S G 1985 Phys. Rev. Lett. 55 1418
[18] Troullier N, Martins J L 1993 Phys. Rev. B 43 1993
[19] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
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