The Study of Electronic Structure and Optical Properties of 2H-SiC

Zhang, Fu Chun; Cui, Hong Wei; Ruan, Xing Xiang; Zhang, Wei Hu

doi:10.4028/www.scientific.net/AMM.556-562.535

Paper Titles

Analysis on the Stability of Hydraulic Support in Great Tilt Angle Mining Face
p.519

Electronic Structures of the High-Pressure hcp and bcc Phases of Al: A Computer Aided Design and Simulation
p.523

A New Method for Spectral Matching Pretreatment
p.527

Fracture Analysis of 500kV Composite Insulators Suspension Clamp
p.531

The Study of Electronic Structure and Optical Properties of 2H-SiC
p.535

Early Apoptosis Difference and Mechanism of Hepatic Cell Lines Treated by Extremely Low Frequency Altering Electro-Magnetic Field Combined with Magnetic Nano Fe₃O₄ Particles In Vitro
p.539

Study on the Processing of Corroded Shielded Wire in Substation
p.547

A Novel Technique of Hot Stretch-Creep Forming via Resistance Heating
p.550

Mechanical Performance Study for Rapid Prototyping of Selective Laser Sintering
p.557

HomeApplied Mechanics and MaterialsMechatronics Engineering, Computing and...The Study of Electronic Structure and Optical...

The Study of Electronic Structure and Optical Properties of 2H-SiC

Abstract:

Electronic structure and optical properties of 2H-SiC are calculated by the first-principles calculation based on density functional theory, thus to give out the relation of electronic structure and optical properties of 2H-SiC material in theory. It is theoretically predicated that the 2H-SiC is an indirect band gap semiconductor with all valence band maximum located at Γ point in Brillouin zone and conduction band bottom located at M point of Brillouin zone. The optical property of the 2H-SiC for the band-to-band transition is analyzed by using the calculated band structure and density of state. The result of optical properties shows that obvious dielectric peaks appear in 0~10eV which absorb the band edge to correspond to the ultraviolet band. Therefore, 2H-SiC material maybe become the excellent ultraviolet semiconductor material.

Info:

Periodical:

Applied Mechanics and Materials (Volumes 556-562)

Main Theme:

Mechatronics Engineering, Computing and Information Technology

Edited by:

X.D. Xu, Bin Li, Q.M. Lu, X.Y. Yan and J.L. Li

Pages:

535-538

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.556-562.535

Citation:

F. C. Zhang et al., "The Study of Electronic Structure and Optical Properties of 2H-SiC", Applied Mechanics and Materials, Vols. 556-562, pp. 535-538, 2014

Online since:

May 2014

Authors:

Fu Chun Zhang *, Hong Wei Cui, Xing Xiang Ruan, Wei Hu Zhang

Keywords:

2H-SiC, Electronic Structure, First-Principle, Optical Property

Export:

RIS, BibTeX

Price:

$41.00

Permissions:

Request Permissions

* - Corresponding Author

Add to Cart

References

[1] H. Matsunami: Micro. electron. Eng, Vol. 83(2006), p.2.

[2] J.Q. Liu, M. Skowronski, C. Hallin, et al: Appl. Phys. Lett. Vol. 80 (2002), p.749.

[3] C.L. Guo and C.L. Kuo: Sci. Bull., Vol. 41 (1996), p.1666.

[4] M.S. Miao, S. Limpijumnong and W. R. L. Lambrecht: Appl. Phys. Lett. Vol. 79 (2001), p.4360.

[5] T.L. Daulton, T.J. Bernatowicz, R.S. Lewis, et al: Science, Vol. 296 (2002), p.1852.

[6] C.R. Eddy and Jr.D.K. Gaskill: Science, Vol. 324 (2009), p.1398.

[7] P.N. First, T. Seyller, C. Berger, et al : Mrs. Bull. Vol. 35 (2010), p.296.

[8] P. Pasanen, M. Voutilainen, M. Helle, et al: Phys. Scr. Vol. 2012 (2012), p.014025.

[9] Y.H. Wu, T. Yu and Z. X Shen: J. Appl. Phys., Vol. 108 (2010), p.071301.

[10] Z.Y. Chen, T. Kimoto and H. Matsunami: Jpn. J. Appl. Phys., Vol. 38 (1999), p. L1375.

[11] H. Yano, T. Hirao, T. Kimoto, et al: Jpn. J. Appl. Phys., Vol. 39 (2000), pp.2-008.

[12] J. Takahashi and N. Ohtani, Phys. Status Solidi B Vol. 202, p.163 ~1997.

[13] C. Persson and U. Lindefelt: J. Appl. Phys., Vol. 82 (1997): p.5496.

[14] S. J. Clark, M. D. Segall, C. J. Pickard: Zeitschrift fuer Kristallographie, Vol. 220 (2005), p.567.

[15] R.F. Adamsky and K.M. Merz: Z. Kristallogr. Vol. 111 (1959), p.350.

[16] Landolt-Bornstein: Numerical Data and Functional Relationship in Science and Technology, new Series, Vol. 17, Springer Verlag, Berlin, (1982).

Paper TitlePages

Optical Properties of Metal Free and Metal Phthalocyanine by Molecular Band Calculation

Authors: S. Pengmanayol, Tanakorn Osotchan

Abstract: The optical properties of metal-free and metal phthalocyanine were calculated by using density functional theory with various metals including copper, zinc, cobalt, iron and manganese. The polymorphic form of these crystals was employed only for β from. The molecules were optimized with the symmetry of D4h. For the alignments of the molecule in the crystal structures of this polymorphic form which have not been reported in detail, the variation of total energy was examined as a function of the align angles. The align angle at minimum total energy was used for the band calculation. The density functional theory and plane-wave pseudopotential method were used to calculate the energy band structure and electron density of state. The calculated band structures of various metal phthalocyanines can be divided in two groups according to the peak wavelength of the maximum absorption. The first group with the peak wavelength at about 230 nm consists of β-CuPc, β-H2Pc, and β-MnPc while the wavelength of another group for β-CoPc, β-FePc, and β-ZnPc occurs at 350 nm. From the density of state calculation, it indicates that these two transitions originate from the different band and the ratio of the absorption between these states depending on the type of metal in phthalocyanine. The optical absorption was derived to examine the absorption spectra for various metal compositions while the variation in intrinsic electrical conductivity can be estimated from the shape of the band. The phonon and infrared spectra were also determined in order to investigate the vibration mode of molecule in the crystals

677

First-Principles Calculations on Pure and Ga-Doped Anatase TiO₂

Authors: Rui Qing Xu, Lan Fang Yao, Lin Li, Shuo Wang, Lin Lin Tian, Xue Ling Fang

Abstract: First-principles calculations using the plane-wave pseudo-potential (PWPP) method based on the density functional theory (DFT) is employed to study the crystal structure, band gap, density of states of anatase TiO2 doped with gadolinium (Gd). The generalized gradient approximation (GGA) based on exchange-correlation energy optimization is employed to calculate them. The calculated results demonstrate that the mixing of gadolinium dopants induces states with original titanium 3d and oxygen 2p valence band attributes to the band gap narrowing. This can enhance the photocatalytic activity of anatase TiO2.

1385

Band Gap Widening and Quantum Confinement Effects of ZnO Nanowires by First-Principles Calculation

Authors: Mei Li Guo, Xiao Dong Zhang

Abstract: ZnO nanowires are promising for photonic devices, biosensor and cancer cell imaging. We have performed a first-principles study to evaluate the electronic and optical properties of ZnO nanowires. We have employed the Perdew–Burke–Ernzerhof form of generalized gradient approximation in the frame work of density functional theory. Calculations have been carried out at different configurations. With decreasing diameter, the band gap of ZnO nanowires is increased due to the increase of quantum confinement effects. The results of imaginary part of the dielectric function indicate that the optical transition between valence band and conduction band has shifted to the high energy range as the diameter decreases. The ZnO nanowires show size-tunable optical properties.

243

First-Principle Study of the Electronic and Optical Properties of Ti Doped ZnS

Authors: Chang Peng Chen, Jian Xiong Xie, Jia Fu Wang

Abstract: Based on the density functional pseudopotential method, the electronic structures and the optical properties for Ti doped ZnS are investigated in detail. The calculation results indicate that the doping of Ti widens the band gap of ZnS and the Fermi level shifts upward into the conduction band. The impurity elements form new highly localized impurity energy level at the bottom of the conduction band near the Fermi level.,.Meanwhile, blue shifts are revealed in both the imaginary part of dielectric function and the absorption spectra corresponding to the change of band gaps.

173

The Calculation and Analysis of the InP/In_xGa_1-xAs_yP_1-y Optical Properties by Molecular Dynamics

Authors: Ji Ming Zhu

Abstract: This paper has studied the optical properties of the semiconductor materials InP/InGaAsP from the molecular dynamics under different temperature conditions, and analyzed the effect of the different doping ratio on the light absorption properties of InxGa1-xAsyP1-y。 The research of this topic provides a method from the theoretical calculations for in search of new fiber-optic sensing materials.

143