Fundamental Physical Properties of LiInS2 and LiInSe2 Chalcopyrite Structured Solids
For the couple of chalcopyrite compounds, we have theoretically studied the various properties for example structural, electronic optical and mechanical properties. The band structure curve, the density of states as well as the total energy have been investigated with the help of ATK-DFT by using the pseudo-potential plane wave method. For the LiInS2 and LiInSe2 chalcopyrites, we have found that these compounds possess direct band gap; which is 3.85 eV and 2.61 eV for LiInS2 and LiInSe2 respectively. It shows that the band gap is decreasing from ‘S’ to ‘Se’ as well as the B/G ratio called Pugh’s ratio is 2.10 for LiInS2 and 2.61 for LiInSe2 so these compounds are ductile in nature also these compounds are found to be mechanically stable. The study of this work display that the couple of these chalcopyrite compounds can be the promising candidate for the substitution of absorbing layer in the photovoltaic devices.
E. Becquerel, Compt. Rend. 9, 561 (1839).
P.C. Deshmukh, and S. Venkataraman, 100 years of Einstein’s photoelectriceffect, Bulletin of Indian Physics Teachers Association. (2006).
S.M. Sze, Semiconductor devices: physics and technology, (Wiley John & Sons, 2008).
D.M. Chapin, C.S. Fuller, and G.L. Pearson, J. Applied Physics, 25, 676-677 (1954), https://doi.org/10.1063/1.1721711.
M. Jing, J. Li, and K. Liu, IOP Conference Series: Earth and Environmental Science IOP Publication, 128, 012087 (2018), https://doi.org/10.1088/1755-1315/128/1/012087.
Q. Lei, Z. Chunmei, and C. Qiang, Sci. Technol. 16, 45 (2014), https://doi.org/10.1088/1009-0630/16/1/10
A.H. Reshak, M.G. Brik, and S. Auluck, J. Applied Physics, 116, 103501 (2014), https://doi.org/10.1063/1.4894829.
J.E. Jaffe, and A. Zunger, Physical Review B, 28, 5822 (1983), https://doi.org/10.1103/PhysRevB.28.5822.
C. Rincon, and C. Bellabarba, Physical Review B, 33, 7160 (1986), https://doi.org/10.1103/PhysRevB.33.7160.
S. Sharma, A.S. Verma, R. Bhandari, and V.K. Jindal, Computational materials science, 86, 108-117 (2014), https://doi.org/10.1016/j.commatsci.2014.01.021.
A.H. Reshak, and M.G. Brik, J. Alloys and Compounds, 675, 355-363 (2016), https://doi.org/10.1016/j.jallcom.2016.03.104.
J.L. Shay, L.M. Schiavone, E. Buehler, and J.H. Wernick, J. Applied Physics, 43, 2805-2810 (1972), https://doi.org/10.1063/1.1661599.
B.F. Levine, Physical Review B, 7, 2600 (1973), https://doi.org/10.1103/PhysRevB.7.2600.
A. Sajid, S. Sajid, G. Murtaza, R. Khenata, A. Manzar, and S.B. Omran, J. Optoelectronics and Advanced Materials, 16, 76-81 (2014), https://joam.inoe.ro/articles/electronic-structure-and-optical-properties-of-chalcopyrite-cuyz2-yal-ga-in-zs-se-an-ab-initio-study/fulltext.
A. Rockett, and R.W. Birkmire, J. Applied Physics, 70, 81-97 (1991), https://doi.org/10.1063/1.349175.
M. Magesh, A. Arunkumar, P. Vijayakumar, G.A. Babu, and P. Ramasamy, Optics and Laser Technology, 56, 177-181 (2014), https://doi.org/10.1016/j.optlastec.2013.08.003.
C.G. Ma, and M.G. Brik, Solid State Communications, 203, 69-74 (2015), https://doi.org/10.1016/j.ssc.2014.11.021.
A.V. Kosobutsky, and Y.M. Basalaev, Solid State Communications, 199, 17-21 (2014), https://doi.org/10.1016/j.ssc.2014.08.015.
A.V. Kosobutsky, and Y.M. Basalaev, J. Physics and Chemistry of Solids, 71, 854-861 (2010), https://doi.org/10.1016/j.jpcs.2010.03.033.
A.V. Kosobutsky, Y.M. Basalaev, and A.S. Poplavnoi, Physica Status Solidi (b), 246, 364-371 (2009), https://doi.org/10.1002/pssb.200844283.
B. Lagoun, T. Bentria, and B. Bentria, Computational materials science, 68, 379-383 (2013), https://doi.org/10.1016/j.commatsci.2012.11.010.
L. Isaenko, P. Krinitsin, V. Vedenyapin, A. Yelisseyev, A. Merkulov, J.J. Zondy, and V. Petrov, Crystal Growth and Design, 5, 1325–1329 (2005), https://doi.org/10.1021/cg050076c.
M.S. Yaseen, G. Murtaza, and R.M.A. Khalil, Current Applied Physics, 18, 1113-1121 (2018), https://doi.org/10.1016/j.cap.2018.06.008.
Atomistic Toolkit-Virtual Nano lab (ATK-VNL) Quantum wise Simulator, Version. 2014.3, http://quantumwise.com/.
Y.J. Lee, M. Brandbyge, M.J. Puska, J. Taylor, K. Stokbro, and R.M. Nieminen, Physical Review B, 69, 125409 (2004), https://doi.org/10.1103/PhysRevB.69.125409.
K. Schwarz, J. Solid-State Chemistry, 176, 319-328 (2003), https://doi.org/10.1016/S0022-4596(03)00213-5.
H.J. Monkhorst, and J.D. Pack, Physical Review B, 13, 5188 (1976), https://doi.org/10.1103/PhysRevB.13.5188.
A. Khan, M. Sajjad, G. Murtaza, and A. Laref, Zeitschrift für Naturforschung A, 73, 645-655 (2018), https://doi.org/10.1515/zna-2018-0070.
L. Isaenko, A. Yelisseyev, S. Lobanov, P. Krinitsin, V. Petrov, and J.J. Zondy, J. Non-Crystalline Solids, 352, 2439-2443 (2006), https://doi.org/10.1016/j.jnoncrysol.2006.03.045.
R. Khenata, A. Bouhemadou, M. Sahnoun, A.H. Reshak, H. Baltache, and M. Rabah, Computational Materials Science, 38, 29 38 (2006), https://doi.org/10.1016/j.commatsci.2006.01.013.
J. Sun, H.T. Wang, N.B. Ming, Applied Physics Letters, 84, 4544-4546 (2004), https://doi.org/10.1063/1.1758781.
B. Mayer, H. Anton, E. Bott, M. Methfessel, J. Sticht, J. Harris, and P. C. Schmidt, Intermetallics, 11, 23-32 (2003), https://doi.org/10.1016/S0966-9795(02)00127-9.
H. Fu, D. Li, F. Peng, T. Gao, and X. Cheng, Computational Materials Science, 44, 774-778 (2008), https://doi.org/10.1016/j.commatsci.2008.05.026.
D.G. Pettifor, Materials Science and Technology, 8, 345-349 (1992), https://doi.org/10.1179/mst.19126.96.36.1995.
S.F. Pugh, Philosophical Magazine and J. Science, 45, 823-843 (1954), https://doi.org/10.1080/14786440808520496.
R. Hill, Proceedings of the Physical Society. Section A, 65, 349 (1952), https://doi.org/10.1088/0370-1298/65/5/307.
T. Lantri, S. Bentata, B. Bouadjemi, W. Benstaali, B. Bouhafs, A. Abbad, and A. Zitouni, J. Magnetism and Magnetic Materials 419, 74-83 (2016), https://doi.org/10.1016/j.jmmm.2016.06.012.
S. Sharma, A.S. Verma, and V.K. Jindal, Materials Research Bulletin, 53, 218-233 (2014), https://doi.org/10.1016/j.materresbull.2014.02.021.
C.M.I. Okoye, J. Physics: Condensed Matter, 15, 5945-5958 (2003), https://doi.org/10.1088/0953-8984/15/35/304.
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgment of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).