Physical Properties of CsSnM_3 (M = Cl, Br, I): A First Principle Study

• Authors: Hayatullah , G. Murtaza , S. Muhammad , S. Naeem , M. Khalid , A. Manzar
• Languages of publication: EN

Abstracts

EN

First principle calculations are carried out to investigate the structural, electronic and optical properties of cubic perovskites CsSnM_3 (M = Cl, Br, I). The theoretically calculated lattice constants are found to be in good agreement with the experimentally measured values as compared to previous calculations. It is found that these perovskites are direct band gap semiconductors. The electrons densities reveal strong ionic bonding between Cs and halide cations while strong covalent bonding between Sn and halide cations. Optical properties of these compounds like real and imaginary parts of the dielectric functions, refractive indices, extinction coefficients, reflectivities, optical conductivities and absorption coefficients are calculated. The direct band gap nature and high absorption power of these compounds in the infrared, visible and ultraviolet energy range predicts that these perovskites can be used in optical and optoelectronic devices working in this range of the spectrum.

Keywords

EN

71.15.Mb; 71.22.+i; 71.15.Ap

Discipline

• 71.15.Ap: Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)
• 71.22.+i: Electronic structure of liquid metals and semiconductors and their alloys
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Journal: Acta Physica Polonica A
• Year: 2013
• Volume: 124
• Issue: 1
• Pages: 102-107

Dates

published

2013-07

received

2012-11-13

(unknown)

2013-03-31

Contributors

author

Hayatullah

• Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan

author

G. Murtaza

• Department of Physics, Islamia College University, Peshawar, Pakistan

author

S. Muhammad

• Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan

author

S. Naeem

• Department of Physics, Islamia College University, Peshawar, Pakistan

author

M. Khalid

• Department of Physics, Islamia College University, Peshawar, Pakistan

author

A. Manzar

• Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan

References

• [1] N. Mathur, P. Littlewood, Phys. Today 56, 25 (2003)
• [2] S. Moskvin, A.A. Makhnev, L.V. Nomerovannaya, N.N. Loshkareva, A.M. Balbashov, Phys. Rev. B 82, 035106 (2010)
• [3] C. Weeks, M. Franz, Phys. Rev. B 82, 085310 (2010)
• [4] G. Murtaza, Iftikhar Ahmad, B. Amin, A. Afaq, M. Maqbool, J. Maqssod, I. Khan, M. Zahid, Opt. Mater. 33, 553 (2011)
• [5] C.R. Kagan, D.B. Mitzi, C.D. Dimitrakopoulos, Science 286, 945 (1999)
• [6] H. Klauk, Phys. World 13, 18 (2000)
• [7] G. Murtaza, Iftikhar Ahmad, Physica B 406, 3222 (2011)
• [8] G. Murtaza, Iftikhar Ahmad, M. Maqbool, H.A. Rahnamaye Aliabad, A. Afaq, Chin. Phys. Lett. 28, 117803 (2011)
• [9] B. Ghebouli, M.A. Ghebouli, M. Fatmi, A. Bouhemodou, Solid State Commun. 150, 1896 (2010)
• [10] S. Clark, C. Flint, J. Donaldson, Phys. Chem. Solids 42, 133 (l981)
• [11] A.S. Voloshinovskii, S.V. Myagkota, N.S. Pidzyrailo, M.V. Tokarivskii, J. Appl. Spectr. 60, 226 (1994)
• [12] J.D. Donaldson, R.M.A. Grimsey, S.J. Clark, J. Phys. (France) 40, 289 (1979)
• [13] J.D. Donaldson, J. Silver, S. Hadjeminolis, S.D. Ross, J. Chem. Soc. Dalton, 1503 (1975)
• [14] S.K. Rose, S. Satpathy, O. Jepsen, Phys. Rev. B 47, 4276 (1993)
• [15] I. Lefebvre, P.E. Lippens, M. Lannoo, G. Allan, Phys. Rev. B 42, 9174 (1990)
• [16] D.E. Parry, M.J. Tricker, J.D. Donaldson, J. Solid State Chem. 28, 401 (1979)
• [17] J.C. Zheng, A.C.H. Huan, A.T.S. Wee, M.H. Kuok, Surf. Interface Anal. 28, 81 (1999)
• [18] A.S. Verma, A. Kumar, S.R. Bhardwaj, Phys. Status Solidi B 245, 1520 (2008)
• [19] K. Shum, Z. Chen, J. Qureshi, C. Yu Jian, J. Wang, W. Pfenninger, N. Vockic, J. Midgley, J.T. Kenney, Appl. Phys. Lett. 96, 221903 (2010)
• [20] M.G. Brik, Solid State Commun. 151, 1733 (2011)
• [21] D. Scaife, P. Weller, W. Fisher, J. Solid State Chem. 9, 308 (1974)
• [22] P. Mauersberger, F. Huber, Acta Crystallogr. B 36, 683 (1980)
• [23] K. Yamada, S. Funabiki, H. Horimoto, T. Matsui, T. Okuda, S. Ichiba, Chem. Lett. 20, 801 (1991)
• [24] J.F. Chabot, M. Côté, J.F. Brière, APS Meeting Abstracts, Vol. 1, 2004, p. 11011
• [25] I. Chung, J.H. Song, J. Im, J. Androulakis, C.D. Malliakas, H. Li, A.J. Freeman, J.T. Kenney, M.G. Kanatzidis, J. Am. Chem. Soc. 134, 8579 (2012)
• [26] Z. Wu, R.E. Cohen, Phys. Rev. B 73, 235116 (2006)
• [27] P. Blaha, K. Schwarz, G. Madson, D. Kvasnicka, J. Luitz, User's Guide, WIEN2k, Vienna University of Technology Austria (2002)
• [28] W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
• [29] J.L. Erskine, E.A. Stern, Phys. Rev. Lett. 30, 1329 (1973)
• [30] F. Birch, Phys. Rev. 71, 809 (1947)
• [31] D.K. Seo, N. Gupta, M.H. Whangbo, H. Hillebrecht, G. Thiele, Inorg. Chem. 37, 407 (1998)
• [32] D.E. Parry, M.J. Tricker, J.D. Donaldson, J. Solid State Chem. 28, 401 (1979)
• [33] J.C. Zheng, C.H.A. Huan, A.T.S. Wee, M.H. Kuok, Surf. Interface Anal. 28, 81 (1999)
• [34] H. Jin, J. Im, A.J. Freeman, Phys. Rev. B 86, 121102 (2012)
• [35] R. Hoffman, Rev. Mod. Phys. 60, 801 (1988)
• [36] B. Xu, X. Li, J. Sun, L. Yi, Eur. Phys. J. B 66, 483 (2008)

Identifiers

DOI

10.12693/APhysPolA.124.102