Ab-initio calculation of band structure and linear optical properties of SbSI in para- and ferroelectric phases

• Authors: Harun Akkus , Amirullah Mamedov
• Languages of publication: EN

Abstracts

EN

An ab-initio pseudopotential calculation has been performed by using density functional methods within the local density approximation (LDA) to investigate the band structure and optical properties of the ferroelectric-semiconductor SbSI in the para- and ferroelectric phases. It has been shown that SbSI has an indirect gap in both phases (1.45 eV and 1.49 eV in the para- and ferroelectric phases respectively) and that the smallest direct gap is at the S point of the Brillouin zone (1.56 eV and 1.58 eV in the para- and ferroelectric phases respectively). Furthermore, it is shown that first-order phase transition, from the paraelectric phase to the ferroelectric phase (the transiton temperature is about 22 °C), does not change the nature of the band gap. Moreover, the linear frequency dependent dielectric function, including self-energy effects, has been calculated along the c-polar axis in the para- and ferroelectric phases.

Keywords

EN

SbSI; band structure; optical properties

Discipline

• 71.20.-b: Electron density of states and band structure of crystalline solids
• 77.84.-s: Dielectric, piezoelectric, ferroelectric, and antiferroelectric materials(for nonlinear optical materials, see 42.70.Mp; for dielectric materials in electrochemistry, see 82.45.Un)
• 78.20.Ci: Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)
• 71.15.Dx: Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2007
• Volume: 5
• Issue: 1
• Pages: 25-34

Dates

published

1 - 3 - 2007

online

11 - 11 - 2006

Contributors

author

Harun Akkus

• Department of Physics, Cukurova University, 01330, Adana, Turkey

author

Amirullah Mamedov

• Department of Physics, Cukurova University, 01330, Adana, Turkey

References

• [1] E.Z. Dönges: “Chalcogenides of trivalent antimony and bismuth. I. Thiohalides of trivalent antimony and bismuth”, Z. Anorg. Chem. Vol. 263, (1950), pp. 112–132; “Über Chalkogenohalogenide des dreiwertigen Antimons und Wismuts. III. Über Tellurohalogenide des dreiwertigen Antimons und Wismuts und über Antimon-und Wismut(III)-tellurid und Wismut(III)-selenid”, Z. Anorg. Chem. Vol. 265, (1951), pp. 56–61. http://dx.doi.org/10.1002/zaac.19502630113[Crossref]
• [2] R. Nitsche and W.J. Merz: “Photoconduction in ternary V-VI-VII compounds”, J. Phys. Chem. Solids, Vol. 13, (1960), pp. 154–155. http://dx.doi.org/10.1016/0022-3697(60)90136-0[Crossref]
• [3] E. Fattuzo, G. Harbeke, W.J. Merz, R. Nitsche, H. Roetschi and W. Ruppel: “Ferroelectricity in SbSI”, Phys. Rev., Vol. 127, (1962), pp. 2036–2037. http://dx.doi.org/10.1103/PhysRev.127.2036[Crossref]
• [4] A. Kikuchi, Y. Oka and E. Sawaguchi: “Crystal structure determination of SbSI”, J. Phys. Soc. Jap., Vol. 23, (1967), pp. 337–354. http://dx.doi.org/10.1143/JPSJ.23.337[Crossref]
• [5] K. Nakao and M. Balkanski: “Electronic Band Structures of SbSI in the Para- and Ferroelectric Phases”, Phys. Rev. B, Vol. 8, (1973), pp. 5759–5780. http://dx.doi.org/10.1103/PhysRevB.8.5759[Crossref]
• [6] A. Audzijonis, R. Zaltauskas, L. Audzijoniene, I.V. Vinokurova, O.V. Farberovich and R. Sadzius: “Electronic Band Structure of Ferroelectric Semiconductor SbSI Studied by Empirical Pseudopotential”, Ferroelectrics, Vol. 211, (1998), pp. 111–126.
• [7] D.M. Bercha, K.Z. Rushchanskii, M. Sznajder, A. Matkovskii and P. Potera: “Elementary energy bands in ab initio calculations of the YAlO3 and SbSI crystal band structure”, Phys. Rev. B, Vol. 66, (2002), art. 195203.
• [8] Y. Masuda, K. Sakata, S. Hasegawa, G. Ohara, M. Wada and M. Nishizawa: “Growth and Some Electrical Properties of Orientated Fibriform Crystal of SbSI”, Jap. J. Appl. Phys., Vol. 8, (1969), pp. 692–699. http://dx.doi.org/10.1143/JJAP.8.692[Crossref]
• [9] E.I. Gerzanich, V.A. Lyakhovitskaya, V.M. Fridkin and B.A. Popovkin: “SbSI and other ferroelectric AVBVICVII materials”, In: E. Kaldis (Ed.): Current topics in materials science, Nort-Holland Publishing Company, Amsterdam, New York and Oxford, 1982, pp. 55–190.
• [10] K. Toyoda: “Electrical Properties of SbSI Crystals In The Vicinity of the Ferroelectric Curie Point”, Ferroelectrics, Vol. 69, (1986), pp. 201–215.
• [11] L.E. Cross, A. Bhalla, F. Ainger and D. Damjakovic: Pyro-optic detector and Imajer, US Patent No. 4994. 672, 1991.02.19.
• [12] A.M. Mamedov: “Nonlinear optical properties of SbSI”, Sov. Phys. Solid State, Vol. 19, (1977), 845–858 (in Russian).
• [13] S. Surthi, S. Kortu and R.K. Pandey: “Preparation and electrical properties of ferroelectric SbSI films by pulsed laser deposition”, J. Mat. Sci. Lett, Vol. 22, (2003), pp. 591–593. http://dx.doi.org/10.1023/A:1023346428821[Crossref]
• [14] A.M. Mamedov, A.O. Aliev, B.M. Kasumov and S.M. Efendiev: “The Optical Properties of SbSI in The Fundamental Absorbtion Region”, Ferroelectrics, Vol. 83, (1988), pp. 157–159.
• [15] W. Kohn and L.J. Sham: “Self-Consistent Equations Including Exchange and Correlation Effects”, Phys. Rev., Vol. 140, (1965), pp. A1133–1138. http://dx.doi.org/10.1103/PhysRev.140.A1133[Crossref]
• [16] M. Fuch and M. Scheffler: “Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory”, Comput. Phys. Commun, Vol. 119, (1999), pp. 67–98. http://dx.doi.org/10.1016/S0010-4655(98)00201-X[Crossref]
• [17] N. Troullier and J.L. Martins: “Efficient pseudopotentials for plane-wave calculations”, Phys. Rev. B, Vol. 43, (1991), pp. 1993–2006. http://dx.doi.org/10.1103/PhysRevB.43.1993[Crossref]
• [18] M.C. Payne, M.P. Teter, D.C Allan, T.A. Arias and J.D. Joannopoulos: “Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients” Rev. Mod. Phys, Vol. 64, (1992), pp. 1045–1097. http://dx.doi.org/10.1103/RevModPhys.64.1045[Crossref]
• [19] X. Gonze, J.M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.M. Rignanese, L. Sindic, M. Verstrate, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.Y. Raty and D.C. Allan: “First-principles computation of material properties: the ABINIT software project”, Computational Materials Science, Vol. 25, (2002), pp. 478–492, http://www.abinit.org. http://dx.doi.org/10.1016/S0927-0256(02)00325-7[Crossref]
• [20] J.P. Perdew and Y. Wang: “Accurate and simple analytic representation of the electron-gas correlation energy”, Phys. Rev. B., Vol. 45, (1992), pp. 13244–13249. http://dx.doi.org/10.1103/PhysRevB.45.13244[Crossref]
• [21] H.J. Monkhorst and J.D. Pack: “Special Points for Brillouin-zone Integrations”, Phys. Rev. B, Vol. 13, (1976), pp. 5188–5192. http://dx.doi.org/10.1103/PhysRevB.13.5188[Crossref]
• [22] J.L.P. Hughes and J.E. Sipe: “Calculation of second-order optical response in semi-conductors”, Phys. Rev. B, Vol. 53, (1996), pp. 10751–10763. http://dx.doi.org/10.1103/PhysRevB.53.10751[Crossref]
• [23] S. Sharma and C. Ambrosch-Draxl: “Second-order Optical Response From First Principles”, Physica Scripta, Vol. T109, (2004), pp. 128–135. http://dx.doi.org/10.1238/Physica.Topical.109a00128[Crossref]
• [24] Z.H. Levine and D.C. Allan: “Linear optical response in silicon and germanium including self-energy effects”, Phys. Rev. Lett., Vol. 63, (1989), pp. 1719–1722. http://dx.doi.org/10.1103/PhysRevLett.63.1719[Crossref]
• [25] O.V. Kovalev: “Representations of the Crystallographic Space Groups”, In: H.T. Stokes and D.M. Hatch (Ed.): Irreducible Representations, Induced Representations and Corepresentations, 2nd ed., Gordon and Breach Science Publishers, Amsterdam, 1993.
• [26] J.F. Alward, C.Y. Fong, M. El-Batanouny and F. Wooten: “Electronic and optical properties of SbSBr, SbSI and SbSeI”, Solid State Com., Vol. 25, (1978), pp. 307–311. http://dx.doi.org/10.1016/0038-1098(78)90964-X[Crossref]
• [27] J.F. Nye: Physical Properties of Crystals, Clarendon Press, Oxford, 1957.

Identifiers

DOI

10.2478/s11534-006-0036-8