Density functional theory studies of the optical properties of a <i>β</i>-FeSi<sub>2</sub> (100)/Si (001) interface at high pressure

Haitao Li; Jun Qian; Fangfang Han; Tinghui Li

doi:10.1088/1674-4926/34/7/072003

J. Semicond. > 2013, Volume 34 > Issue 7 > 072003, doi: 10.1088/1674-4926/34/7/072003

SEMICONDUCTOR PHYSICS

Density functional theory studies of the optical properties of a β-FeSi₂ (100)/Si (001) interface at high pressure

Haitao Li^{1, 3}, Jun Qian², Fangfang Han¹ and Tinghui Li^1,

+ Author Affiliations

Corresponding author: Li Tinghui, Email:tinghuili@mailbox.gxnu.edu.cn

Abstract: High pressure has a significant influence on β-FeSi₂ band gaps and optical absorption tuning. In this work, using density functional theory, we investigate the effect of high pressure on the optical absorption behavior of a β-FeSi₂ (100)/Si (001) interface with some Si vacancies. As the pressure increases, the optical absorption peak down-shifts firstly, reach minimum values, and then un-shifts slowly. The electronic orbital analysis indicates that the electronic transition between the highest occupied states and the lowest unoccupied states mainly originate from Fe atoms at the interface regions. Structural analysis discloses that the Si (001) slab partially offsets the pressure exerted on the β-FeSi₂ (100) interface, but this effect will become weaker with further increasing pressure, and this physical mechanism plays an important role in its optical absorption behavior.

Key words: β-FeSi₂ (100)/Si (001) interface, optical absorption, electronic structure, high-pressure

References

[1]	Noda K, Terai Y, Hasimoto S, et al. Modifications of direct transition energies in β-FeSi₂ epitaxial films grown by molecular beam epitaxy. Appl Phys Lett, 2009, 94:241907 doi: 10.1063/1.3155204
[2]	Yamaguchi K, Mizushima K. Luminescent FeSi₂ crystal structure induced by heteroepitaxial stress on Si (111). Phys Rev Lett, 2001, 86:6006 doi: 10.1103/PhysRevLett.86.6006
[3]	Leong D, Harry M, Reeson K J, et al. A silicon/iron-disilicide light-emitting diode operating at a wavelength of 1.5μm. Nature (London), 1997, 387:686 doi: 10.1038/42667
[4]	Tani J, Takahashi M, Kido H. Lattice dynamics of β-FeSi₂ from first-principles calculations. Phys B, 2010, 405:2200 doi: 10.1016/j.physb.2010.02.008
[5]	Tassis D H, Mitsas C L, Zorba T T, et al. Infrared spectroscopic and electronic transport properties of polycrystalline semiconducting FeSi₂ thin films. J Appl Phys, 1996, 80:962 doi: 10.1063/1.362908
[6]	Ito M, Nagai H, Oda E, et al. Effects of P doping on the thermoelectric properties of β-FeSi_2. J Appl Phys, 2002, 91:2138 doi: 10.1063/1.1436302
[7]	Ootsuka T, Liu Z X, Osamura M, et al. Studies on aluminum-doped ZnO films for transparent electrode and antireflection coating of β-FeSi₂ optoelectronic devices. Thin Solid Films, 2005, 476:30 doi: 10.1016/j.tsf.2004.06.145
[8]	Makita Y, Nakayama Y, Fukuzawa Y, et al. Important research targets to be explored for β-FeSi₂ device making. Thin Solid Films, 2004, 461:202 doi: 10.1016/j.tsf.2004.02.073
[9]	Xu J X, Yao R H, Liu Y R. Growth of β-FeSi₂ thin film on textured silicon substrate for solar cell application. Appl Surf Sci, 2011, 257:10168 doi: 10.1016/j.apsusc.2011.07.011
[10]	Dalapati G K, Liew S L, Wong A S W, et al. Photovoltaic characteristics of p-β-FeSi₂(Al)/n-Si (100) heterojunction solar cells and the effects of interfacial engineering. Appl Phys Lett, 2011, 98:013507 doi: 10.1063/1.3536523
[11]	Leong D N, Harry M A, Resson K J, et al. On the origin of the 1.5μm luminescence in ion beam synthesized β-FeSi₂. Appl Phys Lett, 1996, 68:1649 doi: 10.1063/1.115893
[12]	Takarabe K, Teranishi R, Oinuma J, et al. Optical properties of β-FeSi₂ under pressure. Phys Rev B, 2002, 65:165215 doi: 10.1103/PhysRevB.65.165215
[13]	Clark S J, Al-Allak H M, Brand S, et al. Structure and electronic properties of FeSi₂. Phys Rev B, 1998, 58:10389 doi: 10.1103/PhysRevB.58.10389
[14]	Miglio L, Meregalli V, Jepsen O. Strain dependent gap nature of epitaxial β-FeSi₂ in silicon by first principles calculations. Appl Phys Lett, 1999, 75:385 doi: 10.1063/1.124383
[15]	Tani J I, Takahashi M, Kido H. First-principles calculations of the structure and elastic properties of β-FeSi₂ at high-press. Intermetallics, 2010, 18:1222 doi: 10.1016/j.intermet.2010.03.023
[16]	Miki T, Matsui Y, Teraoka Y, et al. Point defects and thermoelectric properties of iron disilicide ceramics sintered with SiH₄-plasma-processed micrograins. J Appl Phys, 1994, 76:2097 doi: 10.1063/1.357620
[17]	Liu Z X, Tanaka M, Kuroda R, et al. Influence of Si/Fe ratio in multilayer structures on crystalline growth of β-FeSi₂ thin film on Si substrate. Appl Phys Lett, 2008, 93:021907 doi: 10.1063/1.2957990
[18]	Hamann D R, Schluter M, Chiang C. Norm-conserving pseudopotentials. Phys Rev Lett, 1979, 43:1494 doi: 10.1103/PhysRevLett.43.1494
[19]	Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77:3865 doi: 10.1103/PhysRevLett.77.3865
[20]	Liu L Z, W. Xu, Wu X L, et al. Electronic states and photoluminescence of TiO₂ nanotubes with adsorbed surface oxygen. Appl Phys Lett, 2012, 100:121904 doi: 10.1063/1.3695167
[21]	Liu L Z, Wu X L, Liu X X, et al. Electronic structure and optical properties of β-FeSi₂ (100)/Si (001) interface at high pressure. Appl Phys Lett, 2012, 101:111909 doi: 10.1063/1.4752154

Fig. 1. (Color online) (a) Atomic configuration in the $\beta $-FeSi₂ (100)/Si (001) model. The interfacial layer is marked by the red dashed line, the crystal orientations are marked by arrows, and gray and yellow balls represent Fe and Si atoms, respectively. The isosurfaces for electronic orbital of the highest occupied state and lowest unoccupied state of $\beta $-FeSi₂ (100)/Si (001) interface with one Si atom absence at pressure P = 0 GPa are displayed in Figs. 1(b) and 1(c), respectively. The electronic density of the $\beta $-FeSi₂ (100)/Si (001) interface with one Si atom absence is displayed in Fig. 1(d)

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Fig. 2. (a) Calculated photoabsorption spectra of the $\beta $-FeSi₂ (100)/Si (001) interface with different Si vacancies at pressure $P =$ 0 GPa. (b) Calculated imaginary part of the dielectric function [Im $\varepsilon $] of the $\beta $-FeSi₂ (100)/Si (001) interface with different Si vacancies at pressure $P =$ 0 GPa

DownLoad: Full-Size Img PowerPoint

Fig. 3. (a) Calculated photoabsorption spectra of the $\beta $-FeSi₂ (100)/Si (001) interface with a Si vacancy at pressure $P =$ 0, 1, 2, 3, 4 GPa. (b) Calculated imaginary part of the dielectric function [Im $\varepsilon $] of $\beta $-FeSi₂ (100)/Si (001) interface with Si vacancy at pressure $P =$ 0, 1, 2, 3, 4 GPa

DownLoad: Full-Size Img PowerPoint

[1]	Noda K, Terai Y, Hasimoto S, et al. Modifications of direct transition energies in β-FeSi₂ epitaxial films grown by molecular beam epitaxy. Appl Phys Lett, 2009, 94:241907 doi: 10.1063/1.3155204
[2]	Yamaguchi K, Mizushima K. Luminescent FeSi₂ crystal structure induced by heteroepitaxial stress on Si (111). Phys Rev Lett, 2001, 86:6006 doi: 10.1103/PhysRevLett.86.6006
[3]	Leong D, Harry M, Reeson K J, et al. A silicon/iron-disilicide light-emitting diode operating at a wavelength of 1.5μm. Nature (London), 1997, 387:686 doi: 10.1038/42667
[4]	Tani J, Takahashi M, Kido H. Lattice dynamics of β-FeSi₂ from first-principles calculations. Phys B, 2010, 405:2200 doi: 10.1016/j.physb.2010.02.008
[5]	Tassis D H, Mitsas C L, Zorba T T, et al. Infrared spectroscopic and electronic transport properties of polycrystalline semiconducting FeSi₂ thin films. J Appl Phys, 1996, 80:962 doi: 10.1063/1.362908
[6]	Ito M, Nagai H, Oda E, et al. Effects of P doping on the thermoelectric properties of β-FeSi_2. J Appl Phys, 2002, 91:2138 doi: 10.1063/1.1436302
[7]	Ootsuka T, Liu Z X, Osamura M, et al. Studies on aluminum-doped ZnO films for transparent electrode and antireflection coating of β-FeSi₂ optoelectronic devices. Thin Solid Films, 2005, 476:30 doi: 10.1016/j.tsf.2004.06.145
[8]	Makita Y, Nakayama Y, Fukuzawa Y, et al. Important research targets to be explored for β-FeSi₂ device making. Thin Solid Films, 2004, 461:202 doi: 10.1016/j.tsf.2004.02.073
[9]	Xu J X, Yao R H, Liu Y R. Growth of β-FeSi₂ thin film on textured silicon substrate for solar cell application. Appl Surf Sci, 2011, 257:10168 doi: 10.1016/j.apsusc.2011.07.011
[10]	Dalapati G K, Liew S L, Wong A S W, et al. Photovoltaic characteristics of p-β-FeSi₂(Al)/n-Si (100) heterojunction solar cells and the effects of interfacial engineering. Appl Phys Lett, 2011, 98:013507 doi: 10.1063/1.3536523
[11]	Leong D N, Harry M A, Resson K J, et al. On the origin of the 1.5μm luminescence in ion beam synthesized β-FeSi₂. Appl Phys Lett, 1996, 68:1649 doi: 10.1063/1.115893
[12]	Takarabe K, Teranishi R, Oinuma J, et al. Optical properties of β-FeSi₂ under pressure. Phys Rev B, 2002, 65:165215 doi: 10.1103/PhysRevB.65.165215
[13]	Clark S J, Al-Allak H M, Brand S, et al. Structure and electronic properties of FeSi₂. Phys Rev B, 1998, 58:10389 doi: 10.1103/PhysRevB.58.10389
[14]	Miglio L, Meregalli V, Jepsen O. Strain dependent gap nature of epitaxial β-FeSi₂ in silicon by first principles calculations. Appl Phys Lett, 1999, 75:385 doi: 10.1063/1.124383
[15]	Tani J I, Takahashi M, Kido H. First-principles calculations of the structure and elastic properties of β-FeSi₂ at high-press. Intermetallics, 2010, 18:1222 doi: 10.1016/j.intermet.2010.03.023
[16]	Miki T, Matsui Y, Teraoka Y, et al. Point defects and thermoelectric properties of iron disilicide ceramics sintered with SiH₄-plasma-processed micrograins. J Appl Phys, 1994, 76:2097 doi: 10.1063/1.357620
[17]	Liu Z X, Tanaka M, Kuroda R, et al. Influence of Si/Fe ratio in multilayer structures on crystalline growth of β-FeSi₂ thin film on Si substrate. Appl Phys Lett, 2008, 93:021907 doi: 10.1063/1.2957990
[18]	Hamann D R, Schluter M, Chiang C. Norm-conserving pseudopotentials. Phys Rev Lett, 1979, 43:1494 doi: 10.1103/PhysRevLett.43.1494
[19]	Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77:3865 doi: 10.1103/PhysRevLett.77.3865
[20]	Liu L Z, W. Xu, Wu X L, et al. Electronic states and photoluminescence of TiO₂ nanotubes with adsorbed surface oxygen. Appl Phys Lett, 2012, 100:121904 doi: 10.1063/1.3695167
[21]	Liu L Z, Wu X L, Liu X X, et al. Electronic structure and optical properties of β-FeSi₂ (100)/Si (001) interface at high pressure. Appl Phys Lett, 2012, 101:111909 doi: 10.1063/1.4752154

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Received: 06 November 2012 Revised: 23 January 2013 Online: Published: 01 July 2013

Article Navigation > Journal of Semiconductors > 2013 > 34(7): 072003

Haitao Li, Jun Qian, Fangfang Han, Tinghui Li. Density functional theory studies of the optical properties of a β-FeSi2 (100)/Si (001) interface at high pressure[J]. Journal of Semiconductors, 2013, 34(7): 072003. doi: 10.1088/1674-4926/34/7/072003 H T Li, J Qian, F F Han, T H Li. Density functional theory studies of the optical properties of a β-FeSi2 (100)/Si (001) interface at high pressure[J]. J. Semicond., 2013, 34(7): 072003. doi: 10.1088/1674-4926/34/7/072003.Export: BibTex EndNote

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Haitao Li, Jun Qian, Fangfang Han, Tinghui Li. Density functional theory studies of the optical properties of a β-FeSi₂ (100)/Si (001) interface at high pressure[J]. Journal of Semiconductors, 2013, 34(7): 072003. doi: 10.1088/1674-4926/34/7/072003

H T Li, J Qian, F F Han, T H Li. Density functional theory studies of the optical properties of a β-FeSi2 (100)/Si (001) interface at high pressure[J]. J. Semicond., 2013, 34(7): 072003. doi: 10.1088/1674-4926/34/7/072003.

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Density functional theory studies of the optical properties of a β-FeSi₂ (100)/Si (001) interface at high pressure

doi: 10.1088/1674-4926/34/7/072003

1.
College of Electronic Engineering, Guangxi Normal University, Guilin 541004, China
2.
National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China
3.
Department of Physics, Chengde Teacher's College for Nationalities, Chengde 067000, China

Funds:

Project supported by the National Natural Science Foundation of China (No. 61264008)

the National Natural Science Foundation of China 61264008

More Information

Corresponding author: Li Tinghui, Email:tinghuili@mailbox.gxnu.edu.cn
Received Date: 2012-11-06
Revised Date: 2013-01-23
Published Date: 2013-07-01

Abstract

Abstract

High pressure has a significant influence on β-FeSi₂ band gaps and optical absorption tuning. In this work, using density functional theory, we investigate the effect of high pressure on the optical absorption behavior of a β-FeSi₂ (100)/Si (001) interface with some Si vacancies. As the pressure increases, the optical absorption peak down-shifts firstly, reach minimum values, and then un-shifts slowly. The electronic orbital analysis indicates that the electronic transition between the highest occupied states and the lowest unoccupied states mainly originate from Fe atoms at the interface regions. Structural analysis discloses that the Si (001) slab partially offsets the pressure exerted on the β-FeSi₂ (100) interface, but this effect will become weaker with further increasing pressure, and this physical mechanism plays an important role in its optical absorption behavior.
- β-FeSi₂ (100)/Si (001) interface,
- optical absorption,
- electronic structure,
- high-pressure

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References(21)

References

[1]	Noda K, Terai Y, Hasimoto S, et al. Modifications of direct transition energies in β-FeSi₂ epitaxial films grown by molecular beam epitaxy. Appl Phys Lett, 2009, 94:241907 doi: 10.1063/1.3155204
[2]	Yamaguchi K, Mizushima K. Luminescent FeSi₂ crystal structure induced by heteroepitaxial stress on Si (111). Phys Rev Lett, 2001, 86:6006 doi: 10.1103/PhysRevLett.86.6006
[3]	Leong D, Harry M, Reeson K J, et al. A silicon/iron-disilicide light-emitting diode operating at a wavelength of 1.5μm. Nature (London), 1997, 387:686 doi: 10.1038/42667
[4]	Tani J, Takahashi M, Kido H. Lattice dynamics of β-FeSi₂ from first-principles calculations. Phys B, 2010, 405:2200 doi: 10.1016/j.physb.2010.02.008
[5]	Tassis D H, Mitsas C L, Zorba T T, et al. Infrared spectroscopic and electronic transport properties of polycrystalline semiconducting FeSi₂ thin films. J Appl Phys, 1996, 80:962 doi: 10.1063/1.362908
[6]	Ito M, Nagai H, Oda E, et al. Effects of P doping on the thermoelectric properties of β-FeSi_2. J Appl Phys, 2002, 91:2138 doi: 10.1063/1.1436302
[7]	Ootsuka T, Liu Z X, Osamura M, et al. Studies on aluminum-doped ZnO films for transparent electrode and antireflection coating of β-FeSi₂ optoelectronic devices. Thin Solid Films, 2005, 476:30 doi: 10.1016/j.tsf.2004.06.145
[8]	Makita Y, Nakayama Y, Fukuzawa Y, et al. Important research targets to be explored for β-FeSi₂ device making. Thin Solid Films, 2004, 461:202 doi: 10.1016/j.tsf.2004.02.073
[9]	Xu J X, Yao R H, Liu Y R. Growth of β-FeSi₂ thin film on textured silicon substrate for solar cell application. Appl Surf Sci, 2011, 257:10168 doi: 10.1016/j.apsusc.2011.07.011
[10]	Dalapati G K, Liew S L, Wong A S W, et al. Photovoltaic characteristics of p-β-FeSi₂(Al)/n-Si (100) heterojunction solar cells and the effects of interfacial engineering. Appl Phys Lett, 2011, 98:013507 doi: 10.1063/1.3536523
[11]	Leong D N, Harry M A, Resson K J, et al. On the origin of the 1.5μm luminescence in ion beam synthesized β-FeSi₂. Appl Phys Lett, 1996, 68:1649 doi: 10.1063/1.115893
[12]	Takarabe K, Teranishi R, Oinuma J, et al. Optical properties of β-FeSi₂ under pressure. Phys Rev B, 2002, 65:165215 doi: 10.1103/PhysRevB.65.165215
[13]	Clark S J, Al-Allak H M, Brand S, et al. Structure and electronic properties of FeSi₂. Phys Rev B, 1998, 58:10389 doi: 10.1103/PhysRevB.58.10389
[14]	Miglio L, Meregalli V, Jepsen O. Strain dependent gap nature of epitaxial β-FeSi₂ in silicon by first principles calculations. Appl Phys Lett, 1999, 75:385 doi: 10.1063/1.124383
[15]	Tani J I, Takahashi M, Kido H. First-principles calculations of the structure and elastic properties of β-FeSi₂ at high-press. Intermetallics, 2010, 18:1222 doi: 10.1016/j.intermet.2010.03.023
[16]	Miki T, Matsui Y, Teraoka Y, et al. Point defects and thermoelectric properties of iron disilicide ceramics sintered with SiH₄-plasma-processed micrograins. J Appl Phys, 1994, 76:2097 doi: 10.1063/1.357620
[17]	Liu Z X, Tanaka M, Kuroda R, et al. Influence of Si/Fe ratio in multilayer structures on crystalline growth of β-FeSi₂ thin film on Si substrate. Appl Phys Lett, 2008, 93:021907 doi: 10.1063/1.2957990
[18]	Hamann D R, Schluter M, Chiang C. Norm-conserving pseudopotentials. Phys Rev Lett, 1979, 43:1494 doi: 10.1103/PhysRevLett.43.1494
[19]	Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77:3865 doi: 10.1103/PhysRevLett.77.3865
[20]	Liu L Z, W. Xu, Wu X L, et al. Electronic states and photoluminescence of TiO₂ nanotubes with adsorbed surface oxygen. Appl Phys Lett, 2012, 100:121904 doi: 10.1063/1.3695167
[21]	Liu L Z, Wu X L, Liu X X, et al. Electronic structure and optical properties of β-FeSi₂ (100)/Si (001) interface at high pressure. Appl Phys Lett, 2012, 101:111909 doi: 10.1063/1.4752154

Density functional theory studies of the optical properties of a β-FeSi₂ (100)/Si (001) interface at high pressure

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Density functional theory studies of the optical properties of a β-FeSi2 (100)/Si (001) interface at high pressure

doi: 10.1088/1674-4926/34/7/072003

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Density functional theory studies of the optical properties of a β-FeSi₂ (100)/Si (001) interface at high pressure

Density functional theory studies of the optical properties of a β-FeSi₂ (100)/Si (001) interface at high pressure