Abstract
In the case of technologically important quaternary alloys, structural and optoelectronic properties have been calculated with density functional theory (DFT)-based full-potential linearised augmented plane-wave (FP-LAPW) approach. The Perdew–Burke–Ernzerhof generalised gradient approximation (PBE-GGA) for structural properties and both the modified-Becke–Johnson (mBJ) and Engel and Vosko GGA (EV-GGA) for optoelectronic properties are employed to calculate the respective exchange-correlation potentials. Each specimen within the quaternary system is a direct band-gap – semiconductor. The lattice constant decreases, while bulk modulus and band gap increase nonlinearly with increasing anionic (S) concentration at each cationic (Mg) concentration . On the other hand, nonlinear increment in lattice constant and band gap, but decrement in bulk modulus is found with increase in cationic concentration at each anionic concentration . Calculated contour maps for lattice constants and energy band gaps would be useful in fabricating new quaternary alloys with preferred optoelectronic features. Optical properties of the specimens within the quaternary system show several interesting features. , 4p and 4p optical excitations contribute intense peaks in each spectrum. The 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. Moreover, calculations suggest the possibility of growth of several cubic quaternary specimens on GaAs and InP substrates.
Similar content being viewed by others
References
X Fang, T Zhai, U K Gautam, L Li, L Wu, Y Bando and D Golberg, Prog. Mater. Sci. 56, 175 (2011)
M A Hasse, J Qui, J M De Puydt and H Cheng, Appl. Phys. Lett. 59, 1272 (1991)
M C Tamargo, M J S P Brasil, R E Nahory, R J Martin, A L Weaver and H L Gilchrist, Semicond. Sci. Technol. 6, A8 (1991)
H P Wagner, S Wittmann, H Schmitzer and H Stanzl, J. Appl. Phys. 77, 3637 (1995)
S Albin, J D Satira, D L Livingston and T A Shull, Jpn. J. Appl. Phys. 31, 715 (1992)
M W Wang, J F Swenberg, M C Phillips, E T Yu and J O McCaldin, Appl. Phys. Lett. 64, 3455 (1994)
R J Nelmes and M I McMohan, Semicond. Semimetals 54, 145 (1998)
L Konczenwicz, P Bigenwal, T Cloitre, M Chibane, R Ricou, P Testuo, O Briot and R L Aulombard, J. Crystal Growth 159, 117 (1996)
H Okuyama, K Nakano, T Miyajima and K Akimoto, J. Crystal Growth 117, 139 (1992)
O Medelung (Ed.), Landolt Bornstein: Numerical data and functional relationship in science and technology (Springer, Berlin, 1982) Vol. 17b
N Kh Abrikosov, V B Bankina, L V Poretskaya, L E Shelimova and E V Skudnova, Semiconducting II–VI, IV–VI and V–VI compounds (Plenum, New York, 1969)
W H Strehlow and E L Cook, J. Phys. Chem. Ref. Data 2, 163 (1973)
A Manabe, A Mitsuishi and H Yoshinaga, Jpn. J. Appl. Phys. 6, 593 (1967)
S J Czyzak, W M Barker, R C Crane and J B Howe, J. Opt. Soc. Am. 47, 240 (1957)
B H Lee, J. Appl. Phys. 41, 2988 (1970)
S Ves, U Schwarz, N E Christensen, K Syassen and M Cardona, Phys. Rev. B 42, 9113 (1990)
B Jobst, D Hommel, U Lunz, T Gerhard and G Landwehr, Appl. Phys. Lett. 69, 97 (1996)
K Watanabe, M Th Litz, M Korn, W Ossau, A Waag, G Landwehr and U Schussler, J. Appl. Phys. 81, 451 (1997)
M Reghima, C Guasch and N K Turki, J. Mater. Sci. Mater. Electron. 27, 7297 (2016)
A U Ubale, Y S Sakhare, S G Ibrahim and M R Belkhedkar, Solid State Sci. 23, 96 (2013)
A Wei, J Liu, M Zhuang and Y Zhao, Mater. Sci. Semicond. Process. 16, 1478 (2013)
Y D Kim, S L Cooper and M V Klein, Appl. Phys. Lett. 62, 2387 (1993)
W C Chou, C S Yang, A H M Chu, A J Yeh, C S Ro, W H Lan, S L Tu, R C Tu, S C Chou, Y K Su and W Y Uen, J. Appl. Phys. 84, 2245 (1998)
S Park, H Kim, C Jin and C Lee, Current Appl. Phys. 12, 499 (2012)
L J Chen, C R Lee, Y J Chuang, Z H Wub and C Chenc, Cryst. Eng. Commun. 17, 4434 (2015)
D Shen, S Y Au, X X Zhang, I K Sou, G Han and D Que, Fiber Integrated Opt. 22, 25 (2003)
K Yoshimura, Y Yamada and T Taguchi, J. Crystal Growth 214\(/\)215, 364 (2000)
K J Kim, M H Lee, J H Bahng, C Y Kwak and E Oh, Solid State Commun. 105, 17 (1998)
M Th Litz, K Watanabe, M Korn, H Ress, U Lunz, W Ossau, A Waag, G Landwehr, Th Walter, B Neubauer, D Gerthsen and U Schussler, J. Crystal Growth 159, 54 (1996)
H Okuyama, K Nakano, T Miyaiima and K Akimoto, Jpn. J. Appl. Phys. 30, Ll620 (1991)
N Nakayama, S Itoh, H Okuyama, M Ozawa, T Ohata, K Nakano, M Ikeda, A Ishibashi and Y Mori, Electron. Lett. 29, 2194 (1993)
N Nakayama, S Itoh, T Ohata, K Nakano, H Okuyama, M Ozawa, A Ishibashi, M Ikeda and Y Mori, Electron. Lett. 29, 1488 (1993)
X J Chen, A Mintz, J S Hu, X L Hua, J Zinck and W A Goddard-III, J. Vac. Sci. Technol. B 13, 1715 (1995)
F Kootstra, P L de Boeij and J G Snijders, Phys. Rev. B 62, 7071 (2000)
S G Lee and K J Chang, Phys. Rev. B 52, 1918 (1995)
R A Casali and N E Christensen, Solid State Commun. 108, 793 (1998)
M Bilal, M Shafiq, I Ahmad and I Khan, J. Semicond. 35, 072001 (2014)
A D Corsa, S Baroni, R Resta and S Gironcoli, Phys. Rev. B 47, 3588 (1993)
H Y Wang, J Cao, X Y Huang and J M Huang, Cond. Matter Phys. 15, 13705 (2012)
Z Charifi, H Baaziz and N Bouarissa, Mater. Chem. Phys. 84, 273 (2004)
K Kabita and B Indrajit Sharma, Pramana – J. Phys. 89: 13 (2017), https://doi.org/10.1007/s12043-017-1405-0
F Drief, A Tadjer, D Mesri and H Aourag, Catal. Today 89, 343 (2004)
S Duman, S Bagci, H M Tutuncu and G P Srivastava, Phys. Rev. B 73, 205201 (2006)
G Gokoglu, M Durandurdu and O Gulseren, Comput. Mater. Sci. 47, 593 (2009)
F El Haj Hassan, B Amrani and F Bahsoun, Physica B 391, 363 (2007)
A Bechiria, F Benmakhlouf and N Bouarissa, Phys. Procedia 2, 803 (2009)
F El Haj Hassan and B Amrani, J. Phys.: Condens. Matter 19, 386234 (2007)
A Sajid, A Afaq and G Murtaza, Chin. J. Phys. 51, 316 (2013)
N Ullah, G Murtaza, R Khenata, J Rehman, H UdDin and S Bin Omran, Mater. Sci. Semicond. Process. 26, 681 (2014)
Z Charifi, F El Haj Hassan, H Baaziz, Sh Khosravizadeh, S J Hashemifar and H Akbarzadeh, J. Phys.: Condens. Matter 17, 7077 (2005)
G Murtaza, N Ullah, A Rauf, R Khenata, S Bin Omran, M Sajjad and A Waheed, Mater. Sci. Semicond. Process. 30, 462 (2015)
N A Noor and A Shaukat, Int. J. Mod. Phys. B 26, 1250168 (2012)
H Okuyama, Y Kishita and A Ishibashi, Phys. Rev. B 57, 2257 (1998)
F El Haj Hassan, A Bleybel, A Hijazi, A Alaeddine, B Beydoun and M Zoaeter, Mater. Lett. 61, 1178 (2007)
Z Charifi, H Baaziz and N Bouarissa, Physica B 337, 363 (2003)
A R Jivani and A R Jani, Int. J. Mod. Phys. B 29, 1550132 (2015)
M Rabah, B Abbar, Y Al-Douri, B Bouhafs and B Sahraoui, Mater. Sci. Eng. B 100, 163 (2003)
P Blaha, K Schwarz, P Sorantin and S K Trickey, Comput. Phys. Commun. 59, 339 (1990)
P Blaha, K Schwarz, G H Madsen, D Kbasnicka and J Luitz, FP-LAPW\(+\)lo Program for calculating crystal properties edited by K Schwarz (Techn. WIEN2K, Austria, 2001)
P Hohenberg and W Kohn, Phys. Rev. B 136, 864 (1964)
W Kohn and L J Sham, Phys. Rev. A 140, 1133 (1965)
O K Andersen, Phys. Rev. B 42, 3063 (1975)
J P Perdew, K Burke and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
A D Becke and E R Johnson, J. Chem. Phys. 124, 221101 (2006)
F Tran and P Blaha, Phys. Rev. Lett. 102, 226401 (2009)
E Engel and S H Vosko, Phys. Rev. B 47, 13164 (1993)
A Kokalj, Comput. Mater. Sci. 28, 155 (2003), Code available from http://www.xcrysden.org/
F D Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944)
L Vegard, Z. Phys. 5, 17 (1921)
J P Dismukes, L Ekstrom and R J Paff, J. Phys. Chem. 68, 3021 (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 and F El Haj Hassan, J. Phys.: Condens. Matter 21, 195401 (2009)
M Dadsetani and A Pourghazi, Phys. Rev. B 73, 195102 (2006)
D R Penn, Phys. Rev. 128, 2093 (1962)
Acknowledgements
The authors are highly grateful to Tripura University to provide all the necessary facilities and funding to carry out the research work.
Author information
Authors and Affiliations
Corresponding author
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. Density functional study on structural and optoelectronic properties of cubic \(\hbox {Mg}_{x}\hbox {Zn}_{1-x}\hbox {S}_{y}\hbox {Se}_{1-y}\) semiconductor quaternary alloys. Pramana - J Phys 94, 120 (2020). https://doi.org/10.1007/s12043-020-01975-0
Received:
Revised:
Accepted:
Published:
DOI: https://doi.org/10.1007/s12043-020-01975-0
Keywords
- MgZnSSe quaternary alloys
- modified-Becke–Johnson and Engel and Vosko generalised gradient approximation functional
- structural properties
- optoelectronic properties
- lattice matching with GaAs and InP substrates