Nanomeghyas

Nanomeghyas

The optical and lattice vibrational study of diamond like CuMn2InSe4 semiconductor

Document Type : Original Article

Authors
parastoo salehamin 1
Asghar Esmaeili 2
1 Department of physics of Urmia University, Iran
2 Department of physics, Faculty of science, Urmia University Urmia, Iran
Abstract
Abstract: The CuMn2InSe4 compound with a tetragonal crystal structure is one of the diamond-like compounds which has special magneto-optical properties due to the presence of magnetic ions in its structure. In order to study the structural, optical and electronica properties of this compound, we have performed first-principles calculation with the pseudo-potential method based on density functional theory. The total and partial density of states for this compound has been studied for spin-up and spin-down states. The results indicate a high magnetization and high hybridization of the orbitals of Cu atoms. Band structure results for spin-Up and spin-Down states proves the half-metallic property for this compound. Phonon dispersion investigation has been used to investigate the optical and acoustic modes. Finally, unique optical properties was observed for the electrical conductivity, absorption coefficient and reflectivity of CuMn2InSe4.
Keywords
Diamond-like semiconductor
CuMn2InSe4
ab-inito method
optical properties
phonological properties
[1]      X. Fang, Y. Bando, U.K. Gautam, C. Ye, D. Golberg, Inorganic semiconductor nanostructures and their field-emission applications, J. Mater. Chem. 18, 509–522, 2008.
[2]      Y. Li, W. Fan, H. Sun, X. Cheng, P. Li, X. Zhao, Electronic, optical and lattice dynamic properties of the novel diamond-like semiconductors Li2CdGeS4 and Li2CdSnS4, J. Phys. Condens. Matter. 23 ,225401, 2011.
[3]      S. Chen, A. Walsh, X.-G. Gong, S.-H. Wei, Classification of lattice defects in the kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 earth-abundant solar cell absorbers, Adv. Mater. 25 ,1522–1539, 2013.
[4]      D.W. Davies, K.T. Butler, A.J. Jackson, A. Morris, J.M. Frost, J.M. Skelton, A. Walsh, Computational screening of all stoichiometric inorganic materials, Chem. 1 , 617–627, 2016.
[5]      R. Deepika, P. Meena, Preparation and characterization of quaternary semiconductor Cu2NiSnS4 (CNTS) nanoparticles for potential solar absorber materials, Mater. Res. Express. 6,0850b7, 2019.
[6]      Y. Han, R. Khenata, T. Li, L. Wang, X. Wang, Search for a new member of parabolic-like spin-gapless semiconductors: The case of diamond-like quaternary compound CuMn2InSe4, Results Phys. 10 , 01–303, 2018.
[7]      M. Ibáñez, D. Cadavid, R. Zamani, N. Garc\’\ia-Castelló, V. Izquierdo-Roca, W. Li, A. Fairbrother, J.D. Prades, A. Shavel, J. Arbiol, others, Composition control and thermoelectric properties of quaternary chalcogenide nanocrystals: the case of stannite Cu2CdSnSe4, Chem. Mater. 24 , 562–570, 2012.
[8]      P. Baláž, M. Baláž, M.J. Sayagués, A. Eliyas, N.G. Kostova, M. Ka\vnuchová, E. Dutková, A. Zorkovská, Chalcogenide quaternary Cu2FeSnS4 nanocrystals for solar cells: explosive character of mechanochemical synthesis and environmental challenge, Crystals. 7 ,367, 2017.
[9]      D. Shin, B. Saparov, T. Zhu, W.P. Huhn, V. Blum, D.B. Mitzi, BaCu2Sn(S, Se)4: earth-abundant chalcogenides for thin-film photovoltaics, Chem. Mater. 28, 4771–4780, 2016.
[10]    H. Chen, C. Yang, H. Liu, G. Zhang, D. Wan, F. Huang, Thermoelectric properties of CuInTe2/graphene composites, CrystEngComm. 15 , 6648–6651, 2013.
 [11]   X. Wang, Z. Cheng, G. Liu, X. Dai, R. Khenata, L. Wang, A. Bouhemadou, Rare earth-based quaternary Heusler compounds MCoVZ (M= Lu, Y; Z= Si, Ge) with tunable band characteristics for potential spintronic applications, IUCrJ. 4 , 758–768, 2017.
[12]    X.-L. Wang, S.X. Dou, C. Zhang, Zero-gap materials for future spintronics, electronics and optics, NPG Asia Mater. 2 ,31–38, 2010.
[13]    X.L. Wang, Proposal for a new class of materials: spin gapless semiconductors, Phys. Rev. Lett. 100 , 156404, 2008.
[14]    G.E. Delgado, V. Sagredo, Crystal structure of the new diamond-like semiconductor CuMn2InSe4, Bull. Mater. Sci. 39 ,1631–1634., 2016.
[15]    S. Berri, Search for New Half-Metallic Ferromagnets in Quaternary Diamond-Like Compounds I--II2--III--VI4 and I2--II--IV--VI4 (I= Cu; II= Mn, Fe, Co; III= In; IV= Ge, Sn; VI= S, Se, Te), J. Supercond. Nov. Magn. 31 (2018) 1941–1947.
[16]    T. Yang, J. Cao, R. Khenata, Z. Cheng, M. Kuang, X. Wang, Strain effect for the newly discovered spin-gapless diamond-like quaternary-type semiconductor CuMn2InSe4, J. Alloys Compd. 793 , 302–313, 2019.
[17]    G.E. Delgado, P. Grima-Gallardo, L. Nieves, H. Cabrera, J.R. Glenn, J.A. Aitken, Structural characterization of two new quaternary chalcogenides: CuCo2InTe4 and CuNi2InTe4, Mater. Res. 19 , 1423–1428, 2016.
[18]    L. Salik, A. Bouhemadou, K. Boudiaf, F.S. Saoud, S. Bin-Omran, R. Khenata, Y. Al-Douri, A.H. Reshak, Structural, elastic, electronic, magnetic, optical, and thermoelectric properties of the diamond-like quaternary semiconductor CuMn2InSe4, J. Supercond. Nov. Magn. 33 , 1091–1102, 2020.
[19]    J.W. Lekse, M.A. Moreau, K.L. McNerny, J. Yeon, P.S. Halasyamani, J.A. Aitken, Second-harmonic generation and crystal structure of the diamond-like semiconductors Li2CdGeS4 and Li2CdSnS4, Inorg. Chem. 48 ,  7516–7518, 2009.
[20]    J.P. Perdew, K. Burke, Y. Wang, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B. 54 ,16533, 1996.
[21]    P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, others, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter. 21, 395502, 2009.

  • Receive Date 03 September 2022
  • Revise Date 29 November 2022
  • Accept Date 17 December 2022