Abstract
Structural and optoelectronic properties of technologically important MgxZn1−xSeyTe1−y quaternary alloys are calculated employing DFT-based FP-LAPW approach. Computations of exchange–correlation potentials are performed with PBE-GGA for structural properties and both the mBJ and EV-GGA for optoelectronic properties. Each specimen within MgxZn1−xSeyTe1−y system is a direct band gap (Γ–Γ) semiconductor. At each cationic (Mg) concentration x, lattice constant decreases, while bulk modulus and band gap increase nonlinearly with increase in anionic (Se) concentration y. Again, nonlinear increase in lattice constant and band gap, while decrease in bulk modulus is observed with increase in cationic concentration x at each anionic concentrations y. Calculated band gap bowing for few ternary alloy systems are in good agreement with corresponding experimental data. The calculated contour maps for lattice constants and energy band gaps would be very useful for designing new quaternary alloys with desired optoelectronic properties. Optical properties of the said specimens within MgxZn1−xSeyTe1−y quaternary system show several interesting features. Composition dependence of each calculated zero-frequency limit shows opposite trend, while each calculated critical point shows similar trend of composition dependence of band gap. Finally, suitability of ZnTe and InAs as substrates for the growth of several zinc-blende MgxZn1−xSeyTe1−yquaternary alloys has been investigated.
Similar content being viewed by others
References
D. Long, J.L. Schmit, Semiconductors and Semimetals (Academic Press, New York, 1970)
C. Chauvet, V. Bousquet, E. Tournie, J.P. Faurie, J. Electronic Mater. 28, 662 (1999)
S. Adachi, Properties of Group-IV, III–V and II–VI Semiconductors (John Wiley, New York, 2005)
J. Wang, M. Isshiki, Wide-Band-gap II–VI Semiconductors: Growth and properties Springer Handbook of Electronic and Photonic Materials (Springer, Berlin, 2006)
C.G. Van de Walle, Wide-Band-Gap Semiconductors (North Holland, Amsterdam, 1993)
V. Tomashyk, P. Feychuk, L. Shcherbak, Ternary Alloys Based on II–VI Semiconductor Compounds (CRC Press, New York, 2014)
V. Tomashyk, Quaternary Alloys Based on II–VI Semiconductor Compounds (CRC Press, New York, 2015)
S. Adachi, Properties of Semiconductor Alloys (Wiley, UK, 2009)
M.A. Hasse, J. Qui, J.M. De Puydt, H. Cheng, Appl. Phys. Lett. 59, 1272–1274 (1991)
H.P. Wagner, S. Wittmann, H. Schmitzer, H. Stanzl, J. Appl. Phys. 77, 3637–3640 (1995)
M.C. Tamargo, M.J.S.P. Brasil, R.E. Nahory, R.J. Martin, A.L. Weaver, H.L. Gilchrist, Semicond. Sci. Technol. 6, A8–A13 (1991)
M.W. Wang, J.F. Swenberg, M.C. Phillips, E.T. Yu, J.O. McCaldin, Appl. Phys. Letts. 64, 3455–3457 (1994)
R.J. Nelmes, M.I. McMohan, Semicond. Semimetals 54, 145–246 (1998)
R.G. Greene, H. Luo, A.L. Ruoff, J. Phys. Chem. Solids 56, 521–524 (1995)
S. Ves, Band Gaps and Phase Transitions in Cubic ZnS, ZnSe and ZnTe. In: H. D. Hochheimer, R. D. Etters (eds) Frontiers of High-Pressure Research. NATO ASI Series (Series B: Physics), vol 286. (Springer, Boston, 1991).
A. San-Miguel, A. Polian, M. Gauthier, J.P. Itie, Phys. Rev. B 48, 8683–8693 (1993)
A.L. Ruoff, T. Li, A.C. Ho, M.F. Pai, H. Luo, R.G. Greene, C. Narayana, J.C. Molstad, S.S. Trail, F.J. Disalvo, P.E. Van Camp, Phys. Rev. Letts. 81, 2723–2726 (1998)
T. Li, H. Luo, R.G. Greene, A.L. Ruoff, S.S. Trail, F.J. DiSalvo Jr., Phys. Rev. Letts. 74, 5232–5235 (1995)
H. Okuyama, K. Nakano, T. Miyajima, K. Akimoto, J. Cryst. Growth 117, 139–143 (1992)
O. Medelung (ed.), Landolt Bornstein: Numerical Data and Functional Relationship in Science and Technology, vol. 17b (Springer, Berlin, 1982)
NKh Abrikosov, V.B. Bankina, L.V. Poretskaya, L.E. Shelimova, E.V. Skudnova, Semiconducting II-VI(IVVI and V- VI Compounds (Plenum, New York, 1969)
W.H. Strehlow, E.L. Cook, J. Phys. Chem. Ref. Data 2, 163–199 (1973)
W.A. Harrison, Electronic Structure and the Properties of Solids (Freeman, San-Francisco, 1980)
H. Okuyama, K. Nakano, T. Miyajima, K. Akimoto, Japanese. J. Appl. Phys. 30, L1620–L1623 (1991)
A. Manabe, A. Mitsuishi, H. Yoshinaga, Jpn. J. Appl. Phys. 6, 593–600 (1967)
D.T.F. Marple, J. Appl. Phys. 35, 539–542 (1964)
B.H. Lee, J. Appl. Phys. 41, 2988–2990 (1970)
D. Berlincourt, H. Jaffe, L.R. Shiozawa, Phys. Rev. 29, 1009–1017 (1963)
B. Jobst, D. Hommel, U. Lunz, T. Gerhard, G. Landwehr, Appl. Phys. Letts. 69, 97–99 (1996)
K. Watanabe, MTh Litz, M. Korn, W. Ossau, A. Waag, G. Landwehr, U. Schussler, J. Appl. Phys. 81, 451–455 (1997)
T. Asano, K. Funato, F. Nakamura, A. Ishibashi, J. Cryst. Growth 156, 373–376 (1995)
MTh Litz, K. Watanabe, M. Korn, H. Ress, U. Lunz, W. Ossau, A. Waag, G. Landwehr, Th Walter, B. Neubauer, D. Gerthsen, U. Schussler, J. Cryst. Growth 159, 54–57 (1996)
A.U. Ubale, Y.S. Sakhare, S.G. Ibrahim, M.R. Belkhedkar, Solid State Sci. 23, 96–101 (2013)
A.U. Ubale, Y.S. Sakhare, Materi. Sci. Semicond. Process. 16, 1769–1774 (2013)
R. Dahmani, L. Salamanca-Riba, N.V. Nguyen, D. Chandler-Horowitz, B.T. Jonker, J. Appl. Phys. 76, 514–517 (1994)
Y.D. Kim, S.L. Cooper, M.V. Klein, Appl. Phys. Lett. 62, 2387–2389 (1993)
J.S. Kim, S.H. Suh, C.H. Kim, S.J. Chung, J. Appl. Phys. 81, 6107–6111 (1997)
A. Waag, H. Heinke, S. Scholl, C.R. Becker, G. Landwehr, J. Cryst. Growth 131, 607–611 (1993)
R.C. Tu, Y.K. Su, C.F. Li, Y.S. Huang, S.T. Chou, W.H. Lan, S.L. Tu, H. Chang, J. Appl. Phys. 83, 1664–1669 (1998)
C.H. Hsu, C.Y. Yan, W.H. Kao, Y.T. Yu, H.H. Tung, Ferroelectrics 491, 118–126 (2016)
J. Camacho, A. Cantarero, I. Hernández-Calderon, L. Gonzalez, J. Appl. Phys. 92, 6014–6018 (2002)
Y. Yang, Y. Hu, C. Liu, W. Li, J. Zhang, L. Wu, J. Yang, Chalcogenide Lett. 13, 521–528 (2016)
E. M. Larramendi, K. Gutierrez Z-B, C. Arens, U. Woggon, D. Schikora, K. Lischka, J. Appl. Phys. 107, 103510–103514 (2010)
F. Xu, B. Xue, F. Wang, A. Dong, Chem. Mater. 27, 1140–1146 (2015)
H. Lee, In-Young. Kim, J. Powell, D. E. Aspnes, S. Lee, F. Peiris, J. K. Furdyna, J. Appl. Phys. 88, 878–882 (2000)
F. Firszt, S. Lęgowski, H. Męczynska, H.L. Oczkowski, W. Osinska, J. Szatkowski, W. Paszkowicz, Z.M. Spolnik, J. Cryst. Growth 159, 167–170 (1996)
K.J. Kim, M.H. Lee, J.H. Bahng, C.Y. Kwak, E. Oh, Solid State Commun. 105, 17–20 (1998)
X. Liu, U. Bindley, Y. Sasaki, J.K. Furdyna, J. Appl. Phys. 91, 2859–2865 (2002)
K. Naniwae, H. Iwata, K. Yashiki, Appl. Phys. Letts. 74, 3984–3986 (1999)
J.H. Chang, H.M. Wang, M.W. Cho, H. Makino, H. Hanada, T. Yao, K. Shim, H. Rabitz, J. Vacuum Sci. Techn. B 18, 1530–1533 (2000)
S.H. Wei, A. Zunger. Phys. Rev. B 37, 8958–8981 (1988)
O. Zakharov, A. Rubio, X. Blase, M.L. Cohen, S.G. Louie, Phys. Rev. B 50, 10780–10787 (1994)
A.E. Merad, M.B. Kanoun, J. Cibert, H. Aourag, G. Merad, Phys. Lett. A 315, 143–149 (2003)
X.J. Chen, A. Mintz, J.S. Hu, X.L. Hua, J. Zinck, W.A. Goddard-III, J. Vac. Sci. Technol. B 13, 1715–1727 (1995)
N.E. Christensen, O.B. Christensen, Phys. Rev. B 33, 4739–4746 (1986)
G.D. Lee, M.H. Lee, J. Ihm, Phys. Rev. B 52, 1459–1462 (1995)
R.A. Casali, N.E. Christensen, Solid State Commun. 108, 793–798 (1998)
R. Gangadharan, V. Jayalakshmi, J. Kalaiselvi, S. Mohan, R. Murugan, B. Palanivel, J. Alloy. Compd. 359, 22–26 (2003)
R. Khenata, A. Bouhemadou, M. Sahnoun, A.H. Reshak, H. Baltache, M. Rabah, Comput. Mater. Sci. 38, 29–38 (2006)
M. Bilal, M. Shafiq, I. Ahmad, I. Khan, J. Semicond. 35, 072001–072009 (2014)
F. Kootstra, P.L. de Boeij, J.G. Snijders, Phys. Rev. B 62, 7071–7083 (2000)
H.Y. Wang, J. Cao, X.Y. Huang, J.M. Huang, Condensed Matter Phys. 15, 13705–13714 (2012)
J. Heyd, J.E. Peralta, G.E. Scuseria, J. Chem. Phys. 123, 174101–174107 (2005)
P.E. Van Camp, V.E.V. Doren, J.L. Martins, Phys. Rev. B 55, 775–779 (1997)
F. Drief, A. Tadjer, D. Mesri, H. Aourag, Catal. Today 89, 343–355 (2004)
S. Duman, S. Bagci, H.M. Tutuncu, G.P. Srivastava, Phys. Rev. B 73, 205201–205214 (2006)
G. Gokoglu, M. Durandurdu, O. Gulseren, Comp. Mater. Sci. 47, 593–598 (2009)
D. Rached, N. Benkhettou, B. Soudini, B. Abbar, N. Sekkal, M. Driz, Phys. Status Solidi B 240, 565–573 (2003)
G. Kalpana, B. Palanivel, R.M. Thomas, M. Rajagopalan, Phys. B 222, 223–228 (1996)
S. G, Lee, K. J. Chang, Phys. Rev. B 52, 1918–1925 (1995)
L. Tairi, S. Touam, A. Boumaza, M. Boukhtouta, H. Meradji, S. Ghemid, S. Bin Omran, F. El Haj Hassan, R. Khenata, Phase Trans., 90, 929–941 (2017)
A. Fleszar, W. Hanke, Phys. Rev. B 71, 045207–045211 (2005)
J.E. Bernard, A. Zunger, Phys. Rev. B 34, 5992–5996 (1986)
F. El Haj Hassan, B. Amrani, F. Bahsoun, Phys. B 391, 363–370 (2007)
Y. Zhu, S.H. Zhang, X.Y. Zhang, A.M. Hao, S.L. Zhang, F. Yang, J.K. Yang, R.P. Liu, Comput. Mater. Sci. 50, 2745–2749 (2011)
F. El Haj Hassan, B. Amrani, J. Phys. Cond. Matter 19, 386234–386242 (2007)
A. Sajid, A. Afaq, G. Murtaza, Chin. J. Phys. 51, 316–326 (2013)
Z. Charifi, H. Baaziz, N. Bouarissa, Mater. Chem. Phys. 84, 273–278 (2004)
Z. Charifi, F. El Haj Hassan, H. Baaziz, Sh. Khosravizadeh, S. J. Hashemifar, H. Akbarzadeh, J. Phys. Cond. Matter 17, 7077–7088 (2005)
N. Ullah, G. Murtaza, R. Khenata, J. Rehman, H. UdDin, S. Bin Omran, Mater. Sci. Semicond. Proce. 26, 681–689 (2014)
I. Khan, F. Subhan, I. Ahmad, Z. Ali, J. Phys. Chem. Solids 83, 75–84 (2015)
G. Murtaza, N. Ullah, A. Rauf, R. Khenata, S. Bin Omran, M. Sajjad, A. Waheed, Mater. Sci. Semicond. Process. 30, 462–468 (2015)
N.A. Noor, A. Shaukat, Int. J. Mod. Phys. B 26, 1250168–1250187 (2012)
K. Shim, H. Rabitz, J.H. Chang, T. Yao, J. Crystal Growth 214(215), 350–354 (2000)
F. El Haj Hassan, S. J. Hashemifar, H. Akbarzadeh, Phys. Rev. B 73, 195202–195207 (2006)
P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864–871 (1964)
W. Kohn, L.J. Sham, Phys. Rev. 140, A1133–A1138 (1965)
O.K. Andersen, Phys. Rev. B 42, 3063–3083 (1975)
P. Blaha, K. Schwarz, P. Sorantin, S.K. Trickey, Comput. Phys. Commun. 59, 339–415 (1990)
P. Blaha, K. Schwarz, G. H. Madsen, D. Kbasnicka, J. Luitz, in: K. Schwarz (Ed.) FP-LAPW+lo Program for Calculating Crystal Properties, (Techn. WIEN2K, Austria, 2001).
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Letts. 77, 3865–3868 (1996)
A.D. Becke, E.R. Johnson, J. Chem. Phys. 124, 221101–221104 (2006)
F. Tran, P. Blaha, Phys. Rev. Letts. 102, 226401–226404 (2009)
E. Engel, S.H. Vosko, Phys. Rev. B 47, 13164–13174 (1993)
A. Kokalj, Comp. Mat. Sci. 28, 155–168 (2003) (Code available from https://www.xcrysden.org/)
K. Hacini, H. Meradji, S. Ghemid, F. El Haj Hassan, Chin. Phys. B 21, 036102–036108 (2012)
F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244–247 (1944)
L. Vegard, Z. Phys. 5, 17–26 (1921)
J.P. Dismukes, L. Ekstrom, R.J. Paff, J. Phys. Chem. 68, 3021–3027 (1964)
M. Fox, Optical Properties of Solids (Oxford University Press, UK, 2001)
C. Sifi, H. Meradrji, M. Silmani, S. Labidi, S. Ghemid, E. B. Hanneche, F. El Haj Hassan, J. Phys.: Cond. Mat. 21, 195401 (2009).
M. Dadsetani, A. Pourghazi, Phys. Rev. B 73, 195102–195108 (2006)
D.R. Penn, Phys. Rev. 128, 2093–2097 (1962)
H. Okuyama, Y. Kishita, A. Ishibashi, Phys. Rev. B 57, 2257–2263 (1998)
Author information
Authors and Affiliations
Corresponding author
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Electronic supplementary material
Below is the link to the electronic supplementary material.
Rights and permissions
About this article
Cite this article
Ghosh, D., Chanda, S., Debnath, B. et al. First principles investigations of structural and optoelectronic properties of cubic MgxZn1−xSeyTe1−y quaternary semiconductor alloys using FP-LAPW approach. Appl. Phys. A 125, 644 (2019). https://doi.org/10.1007/s00339-019-2938-5
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s00339-019-2938-5