محاسبة ابتدا به ساکن ویژگی های اپتیکی ترکیب SnBi2Te4

نوع مقاله : مقاله پژوهشی

نویسندگان

1 دانشیار، گروه فیزیک، دانشکدۀ علوم، دانشگاه شهید چمران اهواز، اهواز، ایران.

2 دانشجوی دکتری، گروه فیزیک، دانشکدۀ علوم، دانشگاه شهید چمران اهواز، اهواز، ایران.

چکیده

در این تحقیق ویژگی های اپتیکی از جمله تابع دی الکتریک، ضریب شکست، ضریب جذب وتابع اتلاف عایق توپولوژی 4Te2SnBi در چارچوب نظریۀ تابعی چگالی و با روش امواج تخت بهبود یافتۀ خطی با پتانسیل کامل با بستة نرم افزاری Wien2k محاسبه شده است.برای محاسبۀ پتانسیل تبادلی-همبستگی از تقریب های(Perdew-Burke-Ernezerhof) PBE و LDA (local density approximation)استفاده شده است. گاف اپتیکی در حدود 36/0 الکترون ولت و ضریب شکست استاتیکی برابر با 2/6 به دست آمده است. ضریب جذب دارای دو بیشینة اساسی در eV 46/2 و eV 36/7 است که بیشینة دوم در محدودة پرتو فرابنفش قرار دارد و نشان می‌دهد که این ماده می‌تواند در زمینة ساخت قطعات مرتبط با پرتو فرابنفش مانند حسگر ها و آشکارسازها مورد توجه قرار گیرد. نتایج به دست آمده با دیگر داده های موجود سازگاری دارد.

کلیدواژه‌ها


عنوان مقاله [English]

Ab-initio Calculation of Optical Properties of the compound SnBi2Te4

نویسندگان [English]

  • Hamdollah salehi 1
  • Naser ebrahimi 2
1 Associate Professor, Department of physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran.
2 Ph.D Student, Department of physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran.
چکیده [English]

In this research, optical properties such as dielectric function; Refractive index; Absorption coefficient
 and electron energy loss spectrum of SnBi2Te4 topological insulator have been calculated by using of Full potential linear augmented plane waves (FP-LAPW) within the framework of density functional theory (DFT) implemented in Wien2k code. PBE and LDA approximations have been used to calculate the exchange-correlation potential. The optical gap and the static refractive index have been obtained about 0.35 eV and 6.2. The absorption coefficient has two main peaks in 2.46eV and 7.36 eV that the second maximum is in the range of UV range and predicts that this material can be used in the field of UV-related devices such as sensors and detectors. The results are consistent with other available data.

کلیدواژه‌ها [English]

  • Topological insulator
  • Density functional theory
  • Band gap
[1] Kane.C.L and Mele .E. J, "Quantum spin hall effect in graphene," Phys. Rev. Lett, 95, no. 226801, pp. 1-4, 2005.
[2]  Roy.R, "Topological phases and the quantum spin hall effect in three dimensions," Phys. Rev., B79, no. 195322, pp. 1-5, 2009.
[3]  Dankert.A,  Geurs.J, Kamalakar.M.V, Charpentier.S and  Dash.S.P, "Room temperature electrical detection of spin polarized currents in topological insulators," Nano Letters,15, no. 12, pp. 7976-7981, 2015.
 [4] Eremeev.S.V,Landolt.G, Menshchikova.T.V, B. Slomski, Y. M. Koroteev, Z. S. Aliev, M. B. Babanly, J. Henk, A. Ernst, L. Patthey, A. Eich, A. A. Khajetoorians, J. Hagemeister, O. Pietzsch, J. Wiebe, R. Wiesendanger, P. M. Echenique, S. S. Tsirkin and I., "Atom-specific spin mapping and buried topological states in a homologous series of topological insulators," Nat. Commun.3, no. 365, 2012.
[5] Kuznetsova.L,  Kuznetsov.V and  Rowe.D, "Thermoelectric properties and crystal structure of ternary compounds in the Ge(Sn,Pb)Te–Bi2Te3 systems," J. Phys. Chem. Solids 61, pp. 1269-1274, 2000.
[6] Vilaplana.R, J. Sans, F. Manjón, A. A. Chacón, J. S. Benítez, C. Popescu, O. Gomis, A. Pereira, B. G. Domene, P. R. Hernández, A. Muñoz, D. Daisenberger and O. Oeckler, "Structural and electrical study of the topological insulator SnBi2Te4 at high pressure," J. Al. Com 685, p p. 962-970, 2016.
[7]  Zou.Y.C,  Chen.Z.G, E. Z. F. Kong, Y. L. L. Wang, J. Drennan, Z. Wang, F. X. K. Cho and J. Zou, "Atomic disorders in layer structured topological insulator SnBi2Te4 nanoplates," Nano Res11, no. 2, p. 696–706, 2017.
[8]  Kuropatwa.B.A, Assoud.A and Kleinke.H, "Effects of Cation Site Substitutions on the Thermoelectric Performance of Layered SnBi2Te4 utilizing the Triel Elements Ga, In, and Tl," ZAAC, 639, no. 14, pp. 2411-2420, 2013.
[9]  Kuropatwa.B.A,  Kleinke.H and Anorg.Z, "Thermoelectric Properties of Stoichiometric Compounds in the (SnTe)x(Bi2Te3)y System," Allg. Chem. 638, no. 15, pp. 2640-2647, 2012.
[10] Tatiana V. M, Sergey. V. E, Vladimir. M. K,and Evgueni.V. C, "Interplay of Topological States on TI/TCI Interfaces," Materials 13, pp.4481-,4490,2020.
[11]  Blaha.P, Schwarz.K, G. K. H. Madsen, D. Kvasnicka and J. Luitz, "Wien2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties," Wien, 2001.
[12]  Wimmer.E, Krakauer.H, Weinert.M and  Freeman.A.J, "Full-potential self-consistent linearized-augmented-plane-wave method," Phys. Rev. B, 24, pp. 864-875, 1981.
[13] Hohenberg.P and Kohn.W, "Inhomogeneous electron gas," Phys. Rev. B136, pp. 864-871, 1964.
[14]  Kohn.W and  Sham.L.J, "Self-consistent equations including exchange and correlation effects," Phys. Rev. A140, pp. 1133-1138, 1965.
[15] Perdew.J.P, Burke.K and Ernzerhof.M, "Generalized gradient approximation made Simple," Phys. Rev. Lett 77, pp. 3865-3868, 1996.
 [16] Adouby.K, Touré.A. Kra .A, G, J. O.Fourcade, J. C. Jumas and C. P. Vicente, "Phase diagram and local environment of Sn and Te: SnTeBi and SnTeBi2Te3 systems," C. R. Acad. Sci. Chem 3, no. 1, pp. 51-58, 2000.
 [17]  Ehrenreich.H and Cohen.M, "Self-Consistent Field Approach to the Many-Electron Problem," Phys. Rev 115, no. 4, pp. 786-790, 1959.
[18] Alouani.M and Wills.J, "Calculated optical properties of Si; Ge; and GaAs under hydrostatic pressure," Phys. Rev. B 54, no. 4, pp. 2480-2490, 1996.
[19]  Dressel.M and Grüner.G, Electrodynamics of Solids: Optical Properties of Electrons in Matter, Cambridge: Cambridge University Press, 2002.
[20]  Khenata.R, Bouhemadou.A, Sahnoun.M, Rabah.M, Baltach.H and  Reshak.A.H, "Elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure," Comp. Mat. Sci38, pp. 29-38, 2006.
[21] Arfken.G, Mathematical Methods for Physicists, 3rd ed., Orlando: Academic Press, pp. 401-403,1985.
[22] Fox.M,"Optical Properties of Solids, Oxford: Oxford University Press, 2001.
[23] Givens .M. P, "Optical Properties of Metals," Solid States Physics 6, pp. 322, 1958.
[24] Sahas.S,  Sinha.T.P and  Mookerjee.A, "Electronic structure; chemical bonding; and optical properties of paraelectric BaTiO3," Phys. Rev. B62, no. 13, pp. 8828-8834, 2000.
[25] Ambrosch-Draxl.C and Sofo.J.O," Linear optical properties of solids within full potential linear augmented plane wave method,"Computer phys communications175(1),pp.1-14,2006.
[26]  Khachai.H , Khenata.R,  Bouhemadou.A,  Haddou.A, Reshak A.H, Amrani.B,
Rached.D,  and  Soudini.B, "FP-APW+Lo calculations of the electronic and optical
properties of alkali metal sulfides under pressure," Journal of Phys: Condensed Matter.
21(9), pp.095404 ,2009.