Ab initio study of structural, electronic and optical properties of ternary CdO1-xSex alloys using special quasi-random structures

doi:10.1088/1674-1056/23/1/017304

Chin. Phys. B ›› 2014, Vol. 23 ›› Issue (1): 17304-017304.doi: 10.1088/1674-1056/23/1/017304

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Ab initio study of structural, electronic and optical properties of ternary CdO_1-xSe_x alloys using special quasi-random structures

Muhammad Rashid^a, Fayyaz Hussain^b, Muhammad Imran^{a b}, S. A. Ahmad^a, N. A. Noor^c

a Department of Physics Simulation Lab, the Islamia University of Bahawalpur 63100, Pakistan;
b Department of Physics, Bahauddin Zakariya University, Multan 60800, Pakistan;
c Department of Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore 54590, Pakistan

收稿日期:2013-04-16 修回日期:2013-06-23 出版日期:2013-11-12 发布日期:2013-11-12

Ab initio study of structural, electronic and optical properties of ternary CdO_1-xSe_x alloys using special quasi-random structures

Muhammad Rashid^a, Fayyaz Hussain^b, Muhammad Imran^{a b}, S. A. Ahmad^a, N. A. Noor^c

a Department of Physics Simulation Lab, the Islamia University of Bahawalpur 63100, Pakistan;
b Department of Physics, Bahauddin Zakariya University, Multan 60800, Pakistan;
c Department of Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore 54590, Pakistan

Received:2013-04-16 Revised:2013-06-23 Online:2013-11-12 Published:2013-11-12
Contact: Fayyaz Hussain E-mail:fayyazhussain248@yahoo.com

摘要/Abstract

摘要： The structural, electronic, and optical properties of binary CdO, CdSe, and their ternary CdO_1-xSe_x alloys (0≤ x ≤ 1) in the rock salt and zinc blend phases have been studied by the special quasi-random structure (SQS) method. All the calculations are performed using full-potential linearized augmented plane wave plus local orbital’s (FP-LAPW+lo) method within the framework of density function theory (DFT). We use Wu–Cohen (WC) generalized gradient approximation (GGA) to calculate structural parameters, whereas both Wu–Cohen and Engel–Vosko (EV) GGA have been applied to calculate electronic structure of the materials. Our predicted results of lattice constant and bulk modulus show only a slight deviation from Vegard’s law for the whole concentrations. The obtained band structure indicates that for the rock-salt phase, the ternary alloys present semi-metallic behavior, while for the zinc blend phase, semiconductor behavior with direct bandgap is observed with decreasing order of x except for CdSe. Finally, by incorporating the basic optical properties, we discuss the dielectric function, refractive index, optical reflectivity, the absorption coefficient, and optical conductivity in terms of incident photon energy up to 14 eV. The calculated results of both binaries are in agreement with existing experimental and theoretical values.

关键词: density functional theory, structural, electronic, and optical properties

Abstract: The structural, electronic, and optical properties of binary CdO, CdSe, and their ternary CdO_1-xSe_x alloys (0≤ x ≤ 1) in the rock salt and zinc blend phases have been studied by the special quasi-random structure (SQS) method. All the calculations are performed using full-potential linearized augmented plane wave plus local orbital’s (FP-LAPW+lo) method within the framework of density function theory (DFT). We use Wu–Cohen (WC) generalized gradient approximation (GGA) to calculate structural parameters, whereas both Wu–Cohen and Engel–Vosko (EV) GGA have been applied to calculate electronic structure of the materials. Our predicted results of lattice constant and bulk modulus show only a slight deviation from Vegard’s law for the whole concentrations. The obtained band structure indicates that for the rock-salt phase, the ternary alloys present semi-metallic behavior, while for the zinc blend phase, semiconductor behavior with direct bandgap is observed with decreasing order of x except for CdSe. Finally, by incorporating the basic optical properties, we discuss the dielectric function, refractive index, optical reflectivity, the absorption coefficient, and optical conductivity in terms of incident photon energy up to 14 eV. The calculated results of both binaries are in agreement with existing experimental and theoretical values.

Key words: density functional theory, structural, electronic, and optical properties

中图分类号: (Surface states, band structure, electron density of states)

73.20.At

78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

Muhammad Rashid, Fayyaz Hussain, Muhammad Imran, S. A. Ahmad, N. A. Noor. Ab initio study of structural, electronic and optical properties of ternary CdO_1-xSe_x alloys using special quasi-random structures[J]. Chin. Phys. B, 2014, 23(1): 17304-017304.

参考文献 42

[1]	Zaoui A, Zaoui M, Kacimi S, Boukortt A and Bouhafs B 2010 Mater. Chem. Phys. 120 98
[2]	Kose S, Atay F, Bilgin V and Akyuz I 2009 Int. J. Hydraul. Energy 34 5260
[3]	Long Z, Fei L P, Yuan Y Z, Jia M S, Lu D and Tao L J 2012 Chin. Phys. B 21 097103
[4]	Kumaravel R, Ramamurthi K, IndraSulania N, Asokan K, Kanjilal D, Avasti D K and Kulria P K 2011 Radiat. Phys. Chem. 80 435
[5]	Csik I, Russo S P and Mulvaney P 2005 Chem. Phys. Lett. 414 322
[6]	Amir F Z, Clark K, Maldonado E, Kirk W P, Jiang J C, Ager J W, Yu K M and Walukiewicz W 2008 J. Cryst. Growth 310 1081
[7]	Hong W P and Park H P V 2011 Chin. Phys. B 20 098502
[8]	Korozlu N, Colakoglu K, Deligoz E, Ciftcin Y O, Korozlu, Colakoglu K, Deligoz E and Ciftci Y O 2011 Opt. Commun. 284 1863
[9]	Chen G 2008 Phys. Rev. Lett. 101 195502
[10]	Thienprasert J T, Limpijumnong S, Du M H and Singh D J 2012 Physica B 407 2841
[11]	Huang J D, Liu J Y and Han K L 2012 Int. J. Hydrogen Energy 37 17870
[12]	Li Y Li 2013 Solid State Commun. 155 73
[13]	Dong Y X, Bing L, Feng L R, Lu W X and Xun Z 2011 Chin. Phys. B 20 036104
[14]	Blaha P, Schwarz K, Madsen G K H and Kvasnicka D J 2008 Luitz, FP-L/APW+lo Program for Calculating Crystal Properties, K. Schwarz, Techn. WIEN2K Austria
[15]	Wu Z and Cohen R E 2006 Phys. Rev. B 73 235116
[16]	Engel E and Vosko S H 1993 Phys. Rev. B 47 13164
[17]	Zunger A, Wei S H, FeireirL G and Bernar J E 1990 Phys. Rev. Lett. 65 353
[18]	Jiang C, Wolverton C, Sofo J, Chen L Q and Liu Z K 2004 Phys. Rev. B 69 214202
[19]	Zunger A, Wei S H, Feireira L G and Bernard J E 1990 Phys. Rev. Lett. 65 353
[20]	Murnagham F D 1944 Proc. Natl. Acad. Sci. 30 244
[21]	Vegard L 1921 Z. Phys. 5 17
[22]	Liu H, Mao H K, Somayazulu M, Ding Y, Meng Y and Ausermann D H 2004 Phys. Rev. B 70 94114
[23]	Singh T, Pandya D K and Singh R 2011 Mater. Chem. Phys. 130 1366
[24]	Murtaza G, Amin B, Arif S, Maqbool M, Ahmad I, Afaq A, Nazir S, Imran M and Haneef M 2012 Comput. Mater. Sci. 58 71
[25]	Zaoui A, Zaoui M, Kacimi S, Boukortt A and Bouhafs B 2010 Mater. Chem. Phys. 120 98
[26]	van Huis M A, Veen A V, Schut H, Eijt S W H, Kooi B J and de Hosson J T M 2005 Acta Mater. 53 1305
[27]	Tan J J, Cheng Y, Zhu WJ and Gou Q Q 2008 Commun. Theor. Phys. 50 220
[28]	Schleife A, Fuchs F, Furthmuller J and Bechstedt F 2008 arXiv: 0604480v2
[29]	Guerrero M R J and Takeuchi N 2002 Phys. Rev. B 66 205205
[30]	Lide D R 1993 CRC Handbook of Chemistry and Physics (73rd Ed.) (Boca Raton FL: CRC Press)
[31]	Korozlu N, Colakoglu K, Deligoz E and Ciftci Y O 2011 Opt. Commun. 284 1863
[32]	Li Y L 2013 Solid State Commun. 155 73
[33]	Dakhel A A 2010 Solar Energy 84 1433
[34]	Tran F, Blaha P and Schwarz K 2006 Phys. Rev. B 74 155108
[35]	Heyd J, Peralta J E and Scuseria G E Chem. Phys. 123 20051
[36]	Ouendadji S, Ghemid S, Meradji H and El Haj Hassan F 2011 Comput. Mater. Sci. 50 1460
[37]	Noor N A, Tahir W, Fatima A and Shaukat A 2012 Physica B 407 943
[38]	Smith N V 1862 Phys. Rev. B 3 1971
[39]	Sun J, Wang H T, Ming N B, He J and Tian Y 2004 Appl. Phys. Lett. 84 4544
[40]	Ambrosch D C and Sofo J O 2006 Comput. Phys. Com. 175 1
[41]	Jiao Z Y, Guo Y L, Zhang X Z and Hong M S 2012 Chin. Phys. B 21 123101
[42]	Hannachi L and Bouarissa N 2008 Superlattices Microstruct. 44 794

Ab initio study of structural, electronic and optical properties of ternary CdO_1-xSe_x alloys using special quasi-random structures

Ab initio study of structural, electronic and optical properties of ternary CdO_1-xSe_x alloys using special quasi-random structures

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