Theoretical investigation of sulfur defects on structural, electronic, and elastic properties of ZnSe semiconductor

doi:10.1088/1674-1056/24/7/076106

中国物理B ›› 2015, Vol. 24 ›› Issue (7): 76106-076106.doi: 10.1088/1674-1056/24/7/076106

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Theoretical investigation of sulfur defects on structural, electronic, and elastic properties of ZnSe semiconductor

Muhammad Zafar^a, Shabbir Ahmed^a, M. Shakil^a, M. A. Choudhary^a, K. Mahmood^b

a Simulation Laboratory, Department of Physics, The Islamia University of Bahawalpur 63100, Pakistan;
b Department of Physics, GC University, Faisalabad 68000, Pakistan

收稿日期:2014-11-07 修回日期:2015-02-02 出版日期:2015-07-05 发布日期:2015-07-05

Theoretical investigation of sulfur defects on structural, electronic, and elastic properties of ZnSe semiconductor

Muhammad Zafar^a, Shabbir Ahmed^a, M. Shakil^a, M. A. Choudhary^a, K. Mahmood^b

a Simulation Laboratory, Department of Physics, The Islamia University of Bahawalpur 63100, Pakistan;
b Department of Physics, GC University, Faisalabad 68000, Pakistan

Received:2014-11-07 Revised:2015-02-02 Online:2015-07-05 Published:2015-07-05
Contact: Muhammad Zafar E-mail:zafartariq2003@yahoo.com

摘要/Abstract

摘要： The structural, electronic, and elastic properties of ZnSe_1-xS_x for the zinc blende structures have been studied by using the density functional theory. The calculations were performed using the plane wave pseudopotential method, as implemented in Quantum ESPRESSO. The exchange-correlation potential is treated with the local density approximation pz-LDA for these properties. Moreover, LDA+U approximation is employed to treat the “d” orbital electrons properly. A comparative study of the band gap calculated within both LDA and LDA+U schemes is presented. The analysis of results show considerable improvement in the calculation of band gap. The inclusion of compositional disorder increases the values of all elastic constants. In this study, it is found that elastic constants C₁₁, C₁₂, and C₄₄ are mainly influenced by the compositional disorder. The obtained results are in good agreement with literature.

关键词: first principles calculations, density functional theory, II-VI semiconductors, electronic and elastic properties

Abstract: The structural, electronic, and elastic properties of ZnSe_1-xS_x for the zinc blende structures have been studied by using the density functional theory. The calculations were performed using the plane wave pseudopotential method, as implemented in Quantum ESPRESSO. The exchange-correlation potential is treated with the local density approximation pz-LDA for these properties. Moreover, LDA+U approximation is employed to treat the “d” orbital electrons properly. A comparative study of the band gap calculated within both LDA and LDA+U schemes is presented. The analysis of results show considerable improvement in the calculation of band gap. The inclusion of compositional disorder increases the values of all elastic constants. In this study, it is found that elastic constants C₁₁, C₁₂, and C₄₄ are mainly influenced by the compositional disorder. The obtained results are in good agreement with literature.

Key words: first principles calculations, density functional theory, II-VI semiconductors, electronic and elastic properties

中图分类号: (III-V and II-VI semiconductors)

61.72.uj

73.20.At (Surface states, band structure, electron density of states) 62.20.de (Elastic moduli)

Muhammad Zafar, Shabbir Ahmed, M. Shakil, M. A. Choudhary, K. Mahmood. Theoretical investigation of sulfur defects on structural, electronic, and elastic properties of ZnSe semiconductor[J]. 中国物理B, 2015, 24(7): 76106-076106.

参考文献 47

[1]	Gunshor R L and Nurmikko A V 1997 II-VI Semiconductor Blue/Green Light Emitters 44 (New York: Academic Press)
[2]	Armstrong S, Datta P K and Miles R W 2001 Proceedings of 17th European Photovoltaic Solar Energy Conference, October 22-26, 2001, p. 1184
[3]	Nakanishi K, Suemune I, Fuji Y, Kuroda Y and Yamanishi M 1991 Jpn. J. Appl. Phys. 30 1399
[4]	Han J and Gunshor R L 1997 II-VI Blue/Green Light Emitters: Device Physics and Epitaxial Growth, Semiconductor and Semi-metals (Gunshor R L and Nurmikko A V (eds.)) (Academic Press) p. 17
[5]	Dahmani R, Salamanca-Riba L, Nguyen N V, Chandler-Horowitz D and Jonker B T 1994 J. Appl. Phys. 76 514
[6]	Cheng H, Depuydt J M, Potts J E and Smith T L 1988 Appl. Phys. Lett. 52 147
[7]	De Miguel J L, Shibli S M, Tamargo M C and Skromme B J 1994 Appl. Phys. Lett. 72 534
[8]	Chadi D J 1994 Phys. Rev. Lett. 72 534
[9]	Okuyama H, Kishita Y and Ishibashi A 1998 Phys. Rev. B 57 2257
[10]	Ebina A, Fukunaga E and Takahashi T 1974 Phys. Rev. B 10 2495
[11]	Song J H, Sim E D, Baek K S and Chang S K 2000 J. Cryst. Growth 214/215 460
[12]	Subbaiah Y P V, Prathap P, Reddy K T R, Miles R W and Yi J 2008 J. Thin Solid Films 516 7060
[13]	Kassali K and Bouarissa N 2002 Mater. Chem. Phys. 76 255
[14]	Mesri D, Dridi Z and Tadjer A 2007 Comput. Mater. Sci. 39 453
[15]	Fridjine S, Touihri S, Boubaker K and Amlouk M 2009 J. Cryst. Growth 248 91
[16]	Giannozzi P, et al. 2009 J. Phys.: Condens. Matter 21 395502
[17]	Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[18]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[19]	Anisimov V I and Gunnarson O 1991 Phys. Rev. B 43 7570
[20]	Wallace D 1998 Thermodynamics of Crystals (in Dover Books on Physics) (Dover Publications)
[21]	Karzel H, Potzel W, Köfferlein M, et al., 1996 Phys. Rev. B 53 11425
[22]	Monir M E A, Baltache H, Murtaza G, Khenata R, Ahmed W K, Bouhemadou A, Omran S B and Seddik T 2015 J. Magn. Magn. Mater. 374 50
[23]	Brahmi B N, Merad A E and Dergal S 2013 Journal of Materials Science and Engineering A 3 192
[24]	Imad K, Iftikhar A, Rahnamaye A H A and Maqbool M 2012 J. Appl. Phys. 112 073104
[25]	Rabah M, Abbar B, Al-Douri Y, Bouhafs B and Sahraoui B 2003 Mater. Sci. Eng. B 100 163
[26]	Ves S, Schwarz U, Christensen N E, Syassen K and Cardona M 1990 Phys. Rev. B 42 9113
[27]	Zafar M, Ahmed S, Shakil M and Choudhary M A 2014 Chin. Phys. B 23 106108
[28]	Vegard L 1921 Z. Phys. 5 17
[29]	Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244
[30]	Jobst B, Hommel D, Lunz U, Gerhard T and Landwehr G 1996 Appl. Phys. Lett. 69 97
[31]	Dridi Z, Bouhafs B and Ruterana P 2005 Comput. Mater. Sci. 33 136
[32]	Hassan F E H and Akbardadeh H 2005 Mater. Sci. Eng. B 21 170
[33]	Dridi Z, Bouhafs B and Ruterana P 2003 Semond. Sci. Technol. 18 850
[34]	Ameri M, Rached D, Rabah M, Khenata R, Benkhettou N, Bouhafs B and Maachou M 2007 Mater. Sci. Semicond. Process. 10 6
[35]	Boutaiba M, Zaoui A and Ferhat M 2009 Superlattices Microstruct. 46 823
[36]	Gürel H H, Akinci Ö and Ünlü H 2012 Superlattices Microstruct. 51 725
[37]	Venghaus H 1979 Phys. Rev. B 19 3071
[38]	Moon C Y, Wei S H, Zhu Y Z and Chen G D 2006 Phys. Rev. B 74 233202
[39]	Fan X F, Shen Z X, Lu Y M and Kuo J 2009 New J. Phys. 11 093008
[40]	Locmelis S, Brunig C, Binnewies M, Borger A, Becker K D, Homann T and Bredow T 2007 J. Mater. Sci. 42 1965
[41]	Born M and Huang K 1956 Dynamical Theory of Crystal Lattices (Oxford: Claredon)
[42]	Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 76 054115
[43]	Shein I R and Ivanovskii A L 2008 Physica C 468 2224
[44]	Hodgins C G and Irwin J C 1975 Phys. Status Solidi A 28 647
[45]	Chung D H and Buessen W R 1967 J. Appl. Phys. 38 2535
[46]	Wang H Y, Cao J, Huang H Y and Huang J M 2012 Condens. Matter Phys. 15 13705
[47]	Berlincourt D, Jaffe H and Shiozawa L R 1963 Phys. Rev. 129 1009

Theoretical investigation of sulfur defects on structural, electronic, and elastic properties of ZnSe semiconductor

Theoretical investigation of sulfur defects on structural, electronic, and elastic properties of ZnSe semiconductor

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