Abstract
The structural, electronic and mechanical properties of AgIn1−XGaXS2 (X = 0, 0.25, 0.50, 0.75, 1) chalcogenides are investigated. The crystal structure of ternary semiconductors is the chalcopyrite structure with space group \({\text{I}}\bar{4}2{\text{d}}\). In this work, first principles calculations are carried out based on density functional theory within the local density approximation to analyze the structural, electronic and mechanical properties of chalcogenides. The calculated lattice constant values are in good agreement with the available data. The lattice constants and the energy gap value increase with the increase in concentration of Gallium (Ga) in AgIn1−XGaXS2. The electronic structure reveals that these materials are semiconductors. The calculated elastic constants indicate that these chalcogenide materials are mechanically stable at normal pressure. The semiconducting nature of these materials may prove their applications in solar cells and photovoltaic absorbers.
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H Salehi and E Gordanian Mater. Sci. Semicond. Process. 47 51 (2016)
V Kumar and B P Singh Indian J. Phys. 92 29 (2017)
J Lazewski and K Parlinski J. Chem. Phys. 114 1 (2001)
M G Brik J. Condens. Matter Phys. 21 485502 (2009)
H H Jun, Z S Fu, Z B Jun, Y You and X L Hua Phys. Scr. 82 055601 (2010)
S Sharma, A S Verma and V K Jindal Mater. Sci. Semicond. Process. 26 187 (2014)
S Ullah, U D Haleem, G Murtaza, T Ouahrani, R Khenata, Naeemullah and S B Omran J. Alloys Compd. 617 575 (2014)
S N Rashkeev, S Limpijumnong and W L Lambrecht Phys. Rev. B 59 2737 (1999)
A Chahed, O Benhelal, S Laksari, B Abbar, B Bouhafs and N Amrane Physica B 367 142 (2005)
G Kresse and J Hafner Phys. Rev. B 47 558 (1993)
G Kresse and J Hafner Phys. Rev. B 49 14251 (1994)
G Kresse and J Furthmuller Comput. Mater. Sci. 6 15 (1996)
G Kresse and J Furthmuller Phys. Rev. B 54 11169 (1994)
G Kresse and D Joubert Phys. Rev. B 59 1758 (1999)
A H Reshak Sci. Rep. 7 46415 (2017)
A H Reshak Phys. Chem. Chem. Phys. 16 10558 (2014)
G E Davydyuk, O Y Khyzhun, A H Reshak, H Kamarudind, G L Myronchuk, S P Danylchuk, A O Fedorchuk, L V Piskach, M Y Mozolyuk and O V Parasyuk Phys. Chem. Chem. Phys. 156 965 (2013)
A H Reshak, Y M Kogut, A O Fedorchuk, O V Zamuruyeva, G L Myronchuk, O V Parasyuk, H Kamarudin, S Auluck, K J Plucinski and J Bila Phys. Chem. Chem. Phys. 15 18979 (2013)
A H Reshak, D Stys, S Auluck and I V Kityk Phys. Chem.Chem. Phys. 13 2945 (2011)
A H Reshak RSC Adv. 4 39565 (2014)
A H Reshak RSC Adv. 4 63137 (2014)
S Q Wu, Z F Hou and Z Z Zhu Solid State Commun. 143 425 (2007)
J F Nye Physical Properties of Crystals (Oxford: Oxford University Press) (1985)
M Born and K Huang Dynamical Theory of Crystal Lattices (Oxford: Clarendon) (1956)
W Voigt Lehrbuch de Kristallphysik (Leipzig: Terubner) (1928)
A Reuss and Z Angew Math. Mech. 9 49 (1929)
R Hill Proc. Phys. Soc. Lond. Sec. A 65 349 (1952)
K A Matori, M H M Zaid, H A A Sidek, M K Halimah, Z A Wahab and M G M Sabri Int. J. Phys. Sci. 5 2212 (2010)
V V Bannikov, I R Shein and A L Ivanovskii Phys. Status Solidi (RRL) 3 89 (2007)
S F Pugh Philos. Mag. 45 823 (1954)
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The support received from the college management is greatly acknowledged. Financial assistance from the UGC [No. F MRP-6831/16 (SERO/UGC)], India, is duly acknowledged with gratitude.
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Padmavathy, R., Amudhavalli, A., Rajeswarapalanichamy, R. et al. Structural, electronic and mechanical properties of AgIn1−XGaXS2 (X = 0, 0.25, 0.50, 0.75, 1) chalcogenides. Indian J Phys 95, 1751–1756 (2021). https://doi.org/10.1007/s12648-020-01841-0
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DOI: https://doi.org/10.1007/s12648-020-01841-0