硅基超晶格Si1-xSnx/Si的能带结构

吕铁羽; 陈捷; 黄美纯

doi:10.7498/aps.59.4843

摘要

由于Si基发光材料能与现有的Si微电子工艺兼容,其应用前景被广泛看好. 设计具有直接带隙的Si基材料,备受实验和理论研究者的关注. 本文根据芯态效应、电负性差效应和对称性效应设计了Si基超晶格Si1－xSnx/Si. 其中Si0.875Sn0.125/Si为直接带隙材料. 在密度泛函框架内,采用平面波赝势法计算表明,Si0.875Sn0.125

关键词:

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.

Keywords:

作者及机构信息

1.
厦门大学物理系,厦门 361005

Authors and contacts

1.
Department of Physics, Xiamen University, Xiamen 361005, China

参考文献

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[2]	Schfer H C, Rsen 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
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[20]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

施引文献

[1]	Gnutzmanu U, Clavsecker K 1974 Appl. Phys. 3 9
[2]	Schfer H C, Rsen 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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