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Journal of Materials Science

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22-07-2021 | Computation & theory

First-principles investigations of structural, optoelectronic and thermoelectric properties of Cu-based chalcogenides compounds

Authors: Merieme Benaadad, Abdelhakim Nafidi, Samir Melkoud, Muhammad Salman Khan, Driss Soubane

Published in: Journal of Materials Science | Issue 28/2021

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Abstract

The structural, electronic, optical and thermoelectric properties of copper-based ternary chalcogenides ACuSe₂ (A = Sc, Y and La) were investigated within the framework of the density functional theory (DFT). The electronic band structures and density of states exhibit that ScCuSe₂ and YCuSe₂ have the indirect band gaps, while LaCuSe₂ displays a direct band gap-type transition. The band structure calculations agree well with other results in the literature. The optical behavior of the studied materials was analyzed in terms of dielectric functions, refractive index, extinction coefficient, absorption coefficient, optical conductivity, reflectivity and energy loss factor. The refractive indices increase to the maximum values of 4.4, 4 and 4.1 at the short infrared and visible wavelengths for ScCuSe₂, YCuSe₂ and LaCuSe₂, respectively. Then, they decrease to get a value below 1.0 at the UV wavelengths. Moreover, the material response with temperature was investigated by Seebeck coefficient, figure of merit, specific heat capacity, power factor, thermal conductivity and susceptibility. The high Seebeck effect and large power factor values confirm the efficiency of these materials in thermoelectric energy converter technology. Among the three studied ternary materials, YCuSe₂ has the highest value of dimensionless figure of merit of 0.45 at room temperature. These results would probably provide a new route to the experimentalists for the potential usage and applications of ScCuSe₂, YCuSe₂ and LaCuSe₂ in thermoelectric and optoelectronic devices.

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Reaver NGF, Khare SV (2014) Imminence of peak in US coal production and overestimation of reserves. Int J Coal Geol 131:90–105. https://doi.org/10.1016/j.coal.2014.05.013CrossRef

Biswas KA (2015) Advances in thermoelectric materials and devices for energy harnessing and utilization. Proc Indian Natn Sci Acad 81:903–913

Bonnet D, Meyers P (1998) Cadmium-telluride—Material for thin film solar cells. J Mater Res 13:2740–2753. https://doi.org/10.1557/JMR.1998.0376CrossRef

Başol BM, Kapur VK, Halani A, Leidholm C (1993) Copper indium diselenide thin film solar cells fabricated on flexible foil substrates. Sol Energ Mater Sol Cells 29:163–173. https://doi.org/10.1016/0927-0248(93)90074-DCrossRef

Meyer BK, Polity A, Reppin D et al (2012) Binary copper oxide semiconductors: from materials towards devices. Phys Status Solidi Basic Res 249:1487–1509. https://doi.org/10.1002/pssb.201248128CrossRef

Ruhle S, Anderson AY, Barad HN, Kupfer B, Bouhadana Y, Rosh-Hodesh E, Zaban A (2012) All-oxide photovoltaics. J Phys Chem Lett 3:3755–3764CrossRef

Hoppe H, Sariciftci NS (2004) Organic solar cells: an overview. J Mater Res 19:1924–1945. https://doi.org/10.1557/JMR.2004.0252CrossRef

Wei J, Yang L, Ma Z et al (2020) Review of current high-ZT thermoelectric materials. J Mater Sci 55:12642–12704. https://doi.org/10.1007/s10853-020-04949-0CrossRef

Guan M, Zhao K, Qiu P et al (2019) Enhanced thermoelectric performance of quaternary Cu 2–2 x Ag 2 x Se 1–x S x liquid-like chalcogenides. ACS Appl Mater Interfaces 11:13433–13440. https://doi.org/10.1021/acsami.9b01643CrossRef

10.

Fillet R, Nicolas V, Fierro V, Celzard A (2021) A review of natural materials for solar evaporation. Sol Energ Mater Sol Cells 219:110814. https://doi.org/10.1016/j.solmat.2020.110814CrossRef

11.

Doolin AJ, Charles RG, De Castro CSP et al (2021) Sustainable solvent selection for the manufacture of methylammonium lead triiodide (MAPbI3) perovskite solar cells. Green Chem 23:2471–2486. https://doi.org/10.1039/d1gc00079aCrossRef

12.

Dokouzis A, Bella F, Theodosiou K et al (2020) Photoelectrochromic devices with cobalt redox electrolytes. Mater Today Energ 15:100365. https://doi.org/10.1016/j.mtener.2019.100365CrossRef

13.

Galliano S, Bella F, Bonomo M et al (2020) Hydrogel electrolytes based on xanthan gum: green route towards stable dye-sensitized solar cells. Nanomaterials 10:1–19. https://doi.org/10.3390/nano10081585CrossRef

14.

Dughaish ZH (2002) Lead telluride as a thermoelectric material for thermoelectric power generation. Phys B Condens Matter 322:205–223. https://doi.org/10.1016/S0921-4526(02)01187-0CrossRef

15.

Christensen M, Johnsen S, Iversen BB (2010) Thermoelectric clathrates of type I. Dalt Trans 39:978–992. https://doi.org/10.1039/b916400fCrossRef

16.

Schäfer MC, Bobev S (2013) Tin clathrates with the type II structure. J Am Chem Soc 135:1696–1699. https://doi.org/10.1021/ja3112934CrossRef

17.

Yin Y, Tudu B, Tiwari A (2017) Recent advances in oxide thermoelectric materials and modules. Vacuum 146:356–374. https://doi.org/10.1016/j.vacuum.2017.04.015CrossRef

18.

Feng Z, Wu Z, Hua Y, Zhu G, Chen X, Huang S (2021) Controlled growth of perovskite KMnF₃ upconverting nanocrystals for near-infrared light-sensitive perovskite solar cells and photodetectors. J Mater Sci 56:14207–14221. https://doi.org/10.1007/s10853-021-06173-wCrossRef

19.

Wang-yu X, Wang-juan H, Xiang B et al (2019) Attaining reduced lattice thermal conductivity and enhanced electrical conductivity in as-sintered pure n-type Bi₂Te₃ alloy. J Mater Sci 54:4788–4797. https://doi.org/10.1007/s10853-018-3172-9CrossRef

20.

Mitchell K, Ibers JA (2002) Rare-earth transition-metal chalcogenides. Chem Rev 102:1929–1952. https://doi.org/10.1021/cr010319hCrossRef

21.

Kim J, Hughbanks T (2000) Synthesis and structures of new ternary aluminum chalcogenides: LiAlSe2, α-LiAlTe2, and β-LiAlTe2. Inorg Chem 39:3092–3097. https://doi.org/10.1021/ic000210cCrossRef

22.

Isaenko L, Yelisseyev A, Lobanov S et al (2003) Growth and properties of LiGaX2 (X = S, Se, Te) single crystals for nonlinear optical applications in the mid-IR. Cryst Res Technol 38:379–387. https://doi.org/10.1002/crat.200310047CrossRef

23.

Isaenko L, Vasilyeva I, Merkulov A et al (2005) Growth of new nonlinear crystals L_iMX₂ (M=Al, In, Ga; X=S, Se, Te) for the mid-IR optics. J Cryst Growth 275:217–223. https://doi.org/10.1016/j.jcrysgro.2004.10.089CrossRef

24.

Kosobutsky AV, Basalaev YM (2010) First principles study of electronic structure and optical properties of L_iMTe₂ (M=Al, Ga, In) crystals. J Phys Chem Solids 71:854–861. https://doi.org/10.1016/j.jpcs.2010.03.033CrossRef

25.

Andreev YM, Atuchin VV, Lanskii GV et al (2005) Linear optical properties of LiIn(S_1-xSe_x)₂ crystals and tuning of phase matching conditions. Solid State Sci 7:1188–1193. https://doi.org/10.1016/j.solidstatesciences.2005.05.005CrossRef

26.

Atuchin VV, Kidyarov BI, Pervukhina NV (2006) Systematic and design of noncentrosymmetric sulfides and selenides for nonlinear optics. Comput Mater Sci 37:507–511. https://doi.org/10.1016/j.commatsci.2005.12.001CrossRef

27.

Atuchin VV, Kesler VG, Ursaki VV, Tezlevan VE (2006) Electronic structure of HgGa₂S₄. Solid State Commun 138:250–254. https://doi.org/10.1016/j.ssc.2006.02.026CrossRef

28.

Sachanyuk VP, Parasyuk OV, Fedorchuk AO et al (2007) The system Ag₂Se-Ho₂Se₃ in the 0–50 mol.% Ho₂Se₃ range and the crystal structure of two polymorphic forms of AgHoSe₂. Mater Res Bull 42:1091–1098. https://doi.org/10.1016/j.materresbull.2006.09.012CrossRef

29.

Atuchin VV, Liang F, Grazhdannikov S et al (2018) Negative thermal expansion and electronic structure variation of chalcopyrite type L_iGaTe₂. RSC Adv 8:9946–9955. https://doi.org/10.1039/c8ra01079jCrossRef

30.

Khare IS, Szymanski NJ, Gall D, Irving RE (2020) Electronic, optical, and thermoelectric properties of sodium pnictogen chalcogenides: a first principles study. Comput Mater Sci 183:109818. https://doi.org/10.1016/j.commatsci.2020.109818CrossRef

31.

Yang KJ, Son DH, Sung SJ et al (2016) A band-gap-graded CZTSSe solar cell with 12.3% efficiency. J Mater Chem A 4:10151–10158. https://doi.org/10.1039/c6ta01558aCrossRef

32.

Bi J, Ao J, Jeng MJ et al (2017) Three-step vapor Se/N₂/vapor Se reaction of electrodeposited Cu/In/Ga precursor for preparing CuInGaSe₂ thin films. Sol Energ Mater Sol Cells 159:352–361. https://doi.org/10.1016/j.solmat.2016.09.026CrossRef

33.

Sengar BS, Garg V, Kumar A et al (2018) Band alignment of Cd-free (Zn, Mg)O layer with Cu₂ZnSn(S, Se₎4 and its effect on the photovoltaic properties. Opt Mater 84:748–756. https://doi.org/10.1016/j.optmat.2018.08.017CrossRef

34.

Sengar BS, Garg V, Siddharth G, Kumar A, Pandey SK, Dubey M et al (2021) Improving the Cu₂ZnSn(S, Se)₄-based photovoltaic conversion efficiency by back-contact modification. IEEE Trans Electron Devices 68:2748–2752CrossRef

35.

Sadewasser S, Salomé PMP, Rodriguez-Alvarez H (2017) Materials efficient deposition and heat management of CuInSe₂ micro-concentrator solar cells. Sol Energ Mater Sol Cells 159:496–502. https://doi.org/10.1016/j.solmat.2016.09.041CrossRef

36.

Heinemann MD, Ruske F, Greiner D et al (2016) Advantageous light management in Cu(In, Ga)S_e2 superstrate solar cells. Sol Energ Mater Sol Cells 150:76–81. https://doi.org/10.1016/j.solmat.2016.02.005CrossRef

37.

Cheng Y, Wei K, Xia P, Bai Q (2015) The structural and electronic properties of Cu(In_1-xB_x)Se₂ as a new photovoltaic material. RSC Adv 5:85431–85435. https://doi.org/10.1039/c5ra13379cCrossRef

38.

Cheng KW, Hinaro K, Antony MP (2016) Photoelectrochemical water splitting using Cu(In, Al)S_e2 photoelectrodes developed via selenization of sputtered Cu-In-Al metal precursors. Sol Energ Mater Sol Cells 151:120–130. https://doi.org/10.1016/j.solmat.2016.03.006CrossRef

39.

Barkhouse DAR, Gunawan O, Gokmen T et al (2015) Yield predictions for photovoltaic power plants: empirical validation, recent advances and remaining uncertainties. Prog Photovolt Res Appl 20:6–11. https://doi.org/10.1002/pipCrossRef

40.

Kavitha B, Dhanam M (2013) Structural, photoelectrical characterization of Cu(InAl)Se2 thin films and the fabrication of Cu(InAl)Se2 based solar cells. Electron Mater Lett 9:25–30. https://doi.org/10.1007/s13391-012-2118-7CrossRef

41.

Kawano K, Hong BC, Sakamoto K et al (2009) Improvement of the conversion efficiency of solar cell by rare earth ion. Opt Mater 31:1353–1356. https://doi.org/10.1016/j.optmat.2008.10.012CrossRef

42.

Lian H, Hou Z, Shang M et al (2013) Rare earth ions doped phosphors for improving efficiencies of solar cells. Energy 57:270–283. https://doi.org/10.1016/j.energy.2013.05.019CrossRef

43.

Scanlon DO, Watson GW (2010) Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS₂: a hybrid density functional theory analysis. Appl Phys Lett 97:2008–2011. https://doi.org/10.1063/1.3491179CrossRef

44.

Brik MG (2013) First-principles calculations of the structural, electronic, optical and elastic properties of the CuYS₂ semiconductor. J Phys Condens Matter 25:345802. https://doi.org/10.1088/0953-8984/25/34/345802CrossRef

45.

Ijjaali I, Mitchell K, Ibers JA (2004) Preparation and structure of the light rare-earth copper selenides LnCuSe₂ (Ln=La, Ce, Pr, Nd, Sm). J Solid State Chem 177:760–764. https://doi.org/10.1016/j.jssc.2003.09.007CrossRef

46.

Li S, Ma R, Zhang X et al (2017) Copper yttrium selenide: a potential photovoltaic absorption material for solar cells. Mater Des 118:163–167. https://doi.org/10.1016/j.matdes.2017.01.037CrossRef

47.

Rugut E, Joubert D, Jones G (2019) Lattice dynamics and thermoelectric properties of YCuSe₂. Mater Today Commun 21:1–7. https://doi.org/10.1016/j.mtcomm.2019.100617CrossRef

48.

Julien-Pouzol M, Guittard M (1972) Étude cristallochimique des combinaisons ternaries cuivre-terre rare soufre ou Sélénium, siyuées le long des binares Cu₂X–L₂X₃. Ann Chim, 7: 253–262

49.

Hasnip PJ, Refson K, Probert MIJ et al (2014) Density functional theory in the solid state. Philos Trans R Soc A Math Phys Eng Sci 372:20130270. https://doi.org/10.1098/rsta.2013.0270CrossRef

50.

Khyzhun OY, Bekenev VL, Atuchin VV et al (2013) Electronic properties of ZnWO₄ based on ab initio FP-LAPW band-structure calculations and X-ray spectroscopy data. Mater Chem Phys 140:588–595. https://doi.org/10.1016/j.matchemphys.2013.04.010CrossRef

51.

Ji H, Huang Z, Xia Z et al (2015) Comparative investigations of the crystal structure and photoluminescence property of eulytite-type Ba₃Eu(PO4)₃ and Sr₃Eu(PO4)₃. Dalt Trans 44:7679–7686. https://doi.org/10.1039/c4dt03887hCrossRef

52.

Reshak AH, Alahmed ZA, Bila J et al (2016) Exploration of the electronic structure of monoclinic α-Eu₂(MoO4)₃: DFT-based study and X-ray photoelectron spectroscopy. J Phys Chem C 120:10559–10568. https://doi.org/10.1021/acs.jpcc.6b01489CrossRef

53.

Carella A, Centore R, Borbone F et al (2018) Tuning optical and electronic properties in novel carbazole photosensitizers for p-type dye-sensitized solar cells. Electrochim Acta 292:805–816. https://doi.org/10.1016/j.electacta.2018.09.204CrossRef

54.

Atuchin VV, Vinnik DA, Gavrilova TA et al (2016) flux crystal growth and the electronic structure of BaFe12O19 hexaferrite. J Phys Chem C 120:5114–5123. https://doi.org/10.1021/acs.jpcc.5b12243CrossRef

55.

Denisenko YG, Atuchin VV, Molokeev MS et al (2021) Negative thermal expansion in one-dimension of a new double sulfate AgHo(SO4)₂ with isolated SO₄ tetrahedra. J Mater Sci Technol 76:111–121. https://doi.org/10.1016/j.jmst.2020.10.026CrossRef

56.

Blaha, P, Schwarz, K, Madsen, GK, Kvasnicka, D, Luitz J (2001) An Augmented Plane Wave+ Local Orbitals Program for Calculating Crystal Properties 60

57.

Perdew JP, Zunger A (1981) Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B 23:5048–5079. https://doi.org/10.1103/PhysRevB.23.5048CrossRef

58.

Camargo-Martínez JA, Baquero R (2012) Performance of the modified Becke-Johnson potential for semiconductors. Phys Rev B Condens Matter Mater Phys 86:1–8. https://doi.org/10.1103/PhysRevB.86.195106CrossRef

59.

Baizaee SM, Mousavi N (2009) First-principles study of the electronic and optical properties of rutile TiO₂. Phys B Condens Matter 404:2111–2116. https://doi.org/10.1016/j.physb.2009.01.014CrossRef

60.

Madsen GKH, Carrete J, Verstraete MJ (2018) BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients. Comput Phys Commun 231:140–145. https://doi.org/10.1016/j.cpc.2018.05.010CrossRef

61.

Shemet V, L. Gulay LO, (2005) Isothermal sections of the Y₂Se₃-Cu₂Se-Sn (Pb) Se systems at 870 K and crystal structure of the Y4. 2Pb0.7Se7 compound. Pol J Chem 79:1315–1326

62.

Julien-Pouzol M, Jaulmes S, Mazurier A, Guittard M (1981) Structure du disulfure de lanthane et de cuivre. Acta Crystallogr Sect B Struct Crystallogr Cryst Chem 37:1901–1903CrossRef

63.

Mehl MJ, Klein BM, Papaconstantopoulos DA (1995) Intermetallic compounds: principle and practice. Principles 1:195–210

Title: First-principles investigations of structural, optoelectronic and thermoelectric properties of Cu-based chalcogenides compounds
Authors: Merieme Benaadad
Abdelhakim Nafidi
Samir Melkoud
Muhammad Salman Khan
Driss Soubane
Publication date: 22-07-2021
Publisher: Springer US
Published in: Journal of Materials Science / Issue 28/2021
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-021-06325-y

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