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A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo2TiC composite material

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Abstract

The world reliance on non-renewable and depleted energy resources has made the search for renewable and sustainable energy more significant. However, a theoretical study is necessary to give a more elaborate investigation of the electronic and optical properties since the role of the heterostructures is still deficient. Furthermore, no first-principles studies have been reported on 2D thermoelectric heterostructures comprising of MgAgAs, 2D-TiC and 2D-Mo2TiC material. Our calculated electronic results show no bandgap induction in the heterostructures compared to pure intermetallic MgAgAs, 2D-TiC and 2D-Mo2TiC material, which favours the separation and transfer of charge carriers and visible-light-driven activity. Based on the analysis of the electronic properties, band structure, projected density of state and spin-polarised contributions from the spin-down and spin-up eigenstates, the Mo2TiC–MgAgAs–Mo2TiC layer was found to have improved conductivity at the infrared region. This makes the electrons move easily from the surface of the thermoelectric material once generated and stored in the heterostructures. The proposed theoretical design offers a new way for the effective and large-scale fabrication of 2D-based thermoelectric materials for application in solar energy conversion and storage.

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References

  1. Zebarjadi M, Esfarjani K, Dresselhaus M, Ren Z, Chen G (2012) Perspectives on thermoelectrics: from fundamentals to device applications. Energy Environ Sci 5(1):5147–5162

    Article  Google Scholar 

  2. Poon GJ (2001) Electronic and thermoelectric properties of half-Heusler alloys. Semicond Semimetals 70:37–75

    Article  CAS  Google Scholar 

  3. Nolas G, Morelli D, Tritt TM (1999) Skutterudites: a phonon-glass-electron crystal approach to advanced thermoelectric energy conversion applications. Annu Rev Mater Sci 29(1):89–116

    Article  CAS  Google Scholar 

  4. Jeitschko W (1970) Transition metal stannides with MgAgAs and MnCu2Al type structure. Metall Trans 1(11):3159–3162

    CAS  Google Scholar 

  5. Tobola J, Pierre J, Kaprzyk S, Skolozdra R, Kouacou M (1998) Crossover from semiconductor to magnetic metal in semi-Heusler phases as a function of valence electron concentration. J Phys Condens Matter 10(5):1013–1032

    Article  CAS  Google Scholar 

  6. Uher C, Yang J, Hu S, Morelli D, Meisner G (1999) Transport properties of pure and doped MNiSn (M = Zr, Hf). Phys Rev B 59(13):8615–8621

    Article  CAS  Google Scholar 

  7. Hohl H, Ramirez AP, Goldmann C, Ernst G, Wölfing B, Bucher E (1999) Efficient dopants for ZrNiSn-based thermoelectric materials. J Phys Condens Matter 11(7):1697–1709

    Article  CAS  Google Scholar 

  8. Bhattacharya S, Pope A, Littleton R IV, Tritt TM, Ponnambalam V, Xia Y, Poon S (2000) Effect of Sb doping on the thermoelectric properties of Ti-based half-Heusler compounds, TiNiSn1−xSbx. Appl Phys Lett 77(16):2476–2478

    Article  CAS  Google Scholar 

  9. Shen Q, Chen L, Goto T, Hirai T, Yang J, Meisner G, Uher C (2001) Effects of partial substitution of Ni by Pd on the thermoelectric properties of ZrNiSn-based half-Heusler compounds. Appl Phys Lett 79(25):4165–4167

    Article  CAS  Google Scholar 

  10. Sakurada S, Shutoh N (2005) Effect of Ti substitution on the thermoelectric properties of (Zr, Hf) NiSn half-Heusler compounds. Appl Phys Lett 86(8):082105

    Article  Google Scholar 

  11. Xia Y, Bhattacharya S, Ponnambalam V, Pope A, Poon S, Tritt T (2000) Thermoelectric properties of semimetallic (Zr, Hf) CoSb half-Heusler phases. J Appl Phys 88(4):1952–1955

    Article  CAS  Google Scholar 

  12. Lu C, Miao M, Ma Y (2013) Structural evolution of carbon dioxide under high pressure. J Am Chem Soc 135(38):14167–14171

    Article  CAS  Google Scholar 

  13. Ding L-P, Shao P, Zhang F-H, Lu C, Ding L, Ning SY, Huang XF (2016) Crystal structures, stabilities, electronic properties, and hardness of MoB2: first-principles calculations. Inorg Chem 55(14):7033–7040

    Article  CAS  Google Scholar 

  14. Zhang C, Kuang X, Jin Y, Lu C, Zhou D, Li P, Bao G, Hermann A (2015) Prediction of stable ruthenium silicides from first-principles calculations: stoichiometries, crystal structures, and physical properties. ACS Appl Mater Interfaces 7(48):26776–26782

    Article  CAS  Google Scholar 

  15. Kiarii EM, Govender KK, Ndungu PG, Govender PP (2018) Recent advances in titanium dioxide/graphene photocatalyst materials as potentials of energy generation. Bull Mater Sci 41(3):75

    Article  Google Scholar 

  16. Yang J, Li H, Wu T, Zhang W, Chen L, Yang J (2008) Evaluation of half-Heusler compounds as thermoelectric materials based on the calculated electrical transport properties. Adv Funct Mater 18(19):2880–2888

    Article  CAS  Google Scholar 

  17. He J, Naghavi SS, Hegde VI, Amsler M, Wolverton C (2018) Designing and discovering a new family of semiconducting quaternary Heusler compounds based on the 18-electron rule. Chem Mater. https://doi.org/10.1021/acs.chemmater.8b01096

    Article  Google Scholar 

  18. Vahabzadeh N-A, Boochani A, Elahi SM, Akbari H (2018) Structural, half-metallic, optical, and thermoelectric study on the Zr2TiX (X = Al, Ga, Ge, Si) Heuslers: by DFT. Silicon 1–11. https://doi.org/10.1007/s12633-018-9939-4

  19. Mehmood N, Ahmad R (2018) Structural, electronic, magnetic and optical investigations of half-Heusler compounds YZSb (Z = Cr, Mn): FP-LAPW method. J Supercond Novel Magn 31(3):879–888

    Article  CAS  Google Scholar 

  20. Ahmad R, Mehmood N (2018) A density functional theory investigations of half-Heusler compounds RhVZ (Z = P, As, Sb). J Supercond Novel Magn 31:1577–1586

    Article  CAS  Google Scholar 

  21. Novoselov K, Jiang D, Schedin F, Booth T, Khotkevich V, Morozov S, Geim A (2005) Two-dimensional atomic crystals. Proc Natl Acad Sci USA 102(30):10451–10453

    Article  CAS  Google Scholar 

  22. Joensen P, Frindt R, Morrison SR (1986) Single-layer MoS2. Mater Res Bull 21(4):457–461

    Article  CAS  Google Scholar 

  23. De Padova P, Quaresima C, Ottaviani C, Sheverdyaeva PM, Moras P, Carbone C, Topwal D, Olivieri B, Kara A, Oughaddou H (2010) Evidence of graphene-like electronic signature in silicene nanoribbons. Appl Phys Lett 96(26):261905

    Article  Google Scholar 

  24. Wu W, Lu P, Zhang Z, Guo W (2011) Electronic and magnetic properties and structural stability of BeO sheet and nanoribbons. ACS Appl Mater Interfaces 3(12):4787–4795

    Article  CAS  Google Scholar 

  25. Şahin H, Cahangirov S, Topsakal M, Bekaroglu E, Akturk E, Senger RT, Ciraci S (2009) Monolayer honeycomb structures of group-IV elements and III–V binary compounds: first-principles calculations. Phys Rev B 80(15):155453

    Article  Google Scholar 

  26. Du A, Sanvito S, Smith SC (2012) First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride. Phys Rev Lett 108(19):197207

    Article  Google Scholar 

  27. Novoselov K (2007) Graphene: mind the gap. Nat Mater 6(10):720–721

    Article  CAS  Google Scholar 

  28. Zhang Z, Liu X, Yakobson BI, Guo W (2012) Two-dimensional tetragonal TiC monolayer sheet and nanoribbons. J Am Chem Soc 134(47):19326–19329

    Article  CAS  Google Scholar 

  29. Segall MD, Philip JDL, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC (2002) First-principles simulation: ideas, illustrations and the CASTEP code. J Phys Condens Matter 14(11):2717–2744

    Article  CAS  Google Scholar 

  30. Materials Studio Simulation Environment (2016) Release 2016. Accelrys Software Inc, San Diego

    Google Scholar 

  31. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865–3868

    Article  CAS  Google Scholar 

  32. Song J-W, Yamashita K, Hirao K (2011) Communication: a new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian–Perdue–Burke–Ernzerhof). J Chem Phys 135(7):071103

    Article  Google Scholar 

  33. White J, Bird D (1994) Implementation of gradient-corrected exchange-correlation potentials in Car–Parrinello total-energy calculations. Phys Rev B 50(7):4954–4957

    Article  CAS  Google Scholar 

  34. Nowotny H, Holub F (1960) Untersuchungen an metallischen Systemen mit Flußspatphasen. Monatsh Chem Verw Teile Anderer Wiss 91(5):877–887

    Article  CAS  Google Scholar 

  35. Ordan’yan S (1975) Reactions of rhenium and other refractory metals with some metal-like compounds. Sov Powder Metall 14(2):125–129

    Google Scholar 

  36. Chiarotti G (1995) 1.6 Crystal structures and bulk lattice parameters of materials quoted in the volume. In: Chiarotti G (ed) Interaction of charged particles and atoms with surfaces. Springer, Berlin, pp 21–26

    Chapter  Google Scholar 

  37. Docherty R, Clydesdale G, Roberts K, Bennema P (1991) Application of Bravais–Friedel–Donnay–Harker, attachment energy and Ising models to predicting and understanding the morphology of molecular crystals. J Phys D Appl Phys 24(2):89–99

    Article  CAS  Google Scholar 

  38. Becke AD, Edgecombe KE (1990) A simple measure of electron localization in atomic and molecular systems. J Chem Phys 92(9):5397–5403

    Article  CAS  Google Scholar 

  39. Kohout M, Savin A (1997) Influence of core-valence separation of electron localization function. J Comput Chem 18(12):1431–1439

    Article  CAS  Google Scholar 

  40. Chesnut D (2001) The use of parameter ratios to characterize the formal order of chemical bonds. Chem Phys 271(1-2):9–16

    Article  CAS  Google Scholar 

  41. Mott NF, Jones H (1958) The theory of the properties of metals and alloys. Dover Publications Inc, New York

    Google Scholar 

  42. Nicolaou MC (2009) Thermoelectric figure of merit of degenerate and nondegenerate semiconductors. Northeastern University, Boston

    Google Scholar 

  43. Sootsman JR, Chung DY, Kanatzidis MG (2009) New and old concepts in thermoelectric materials. Angew Chem Int Ed 48(46):8616–8639

    Article  CAS  Google Scholar 

  44. Hicks L, Dresselhaus M (1993) Effect of quantum-well structures on the thermoelectric figure of merit. Phys Rev B 47(19):12727–12731

    Article  CAS  Google Scholar 

  45. Larson P, Mahanti S, Kanatzidis MG (2000) Electronic structure and transport of Bi2Te3 and BaBiTe3. Phys Rev B 61(12):8162–8171

    Article  CAS  Google Scholar 

  46. Grundmann M (2010) Kramers-Kronig relations. In: Rhodes WT, Stanley HE, Needs R (eds) The physics of semiconductors: an introduction including nanophysics and applications. Springer, Berlin, Heidelberg, pp 775–776

    Chapter  Google Scholar 

  47. Ziman JM (1960) Electrons and phonons: the theory of transport phenomena in solids. Oxford University Press, New York

    Google Scholar 

  48. Collett E (2005) Field guide to polarization, vol 15. SPIE Press, Bellingham

    Book  Google Scholar 

  49. Chen X, Shen S, Guo L, Mao SS (2010) Semiconductor-based photocatalytic hydrogen generation. Chem Rev 110(11):6503–6570

    Article  CAS  Google Scholar 

  50. Nolan M, Elliott SD (2006) The p-type conduction mechanism in Cu2O: a first principles study. Phys Chem Chem Phys 8(45):5350–5358

    Article  CAS  Google Scholar 

  51. Zhang H, Liu L, Zhou Z (2012) First-principles studies on facet-dependent photocatalytic properties of bismuth oxyhalides (BiOXs). RSC Adv 2(24):9224–9229

    Article  CAS  Google Scholar 

  52. Zhang J, Zhou P, Liu J, Yu J (2014) New understanding of the difference of photocatalytic activity among anatase, rutile and brookite TiO2. Phys Chem Chem Phys 16(38):20382–20386

    Article  CAS  Google Scholar 

  53. Li M, Zhang J, Dang W, Cushing SK, Guo D, Wu N, Yin P (2013) Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping. Phys Chem Chem Phys 15(38):16220–16226

    Article  CAS  Google Scholar 

  54. Dong M, Zhang J, Yu J (2015) Effect of effective mass and spontaneous polarization on photocatalytic activity of wurtzite and zinc-blende ZnS. APL Mater 3(10):104404

    Article  Google Scholar 

  55. Zhang H, Liu L, Zhou Z (2012) Towards better photocatalysts: first-principles studies of the alloying effects on the photocatalytic activities of bismuth oxyhalides under visible light. Phys Chem Chem Phys 14(3):1286–1292

    Article  CAS  Google Scholar 

  56. Opoku F, Govender KK, van Sittert CGCE, Govender PP (2017) Understanding the mechanism of enhanced charge separation and visible light photocatalytic activity of modified wurtzite ZnO with nanoclusters of ZnS and graphene oxide: from a hybrid density functional study. New J Chem 41:8140–8155

    Article  CAS  Google Scholar 

  57. Yuan K, Chen L, Li F, Chen Y (2014) Nanostructured hybrid ZnO@CdS nanowalls grown in situ for inverted polymer solar cells. J Mater Chem C 2(6):1018–1027

    Article  CAS  Google Scholar 

  58. Louis E, San-Fabián E, Díaz-García MA, Chiappe G, Vergés JA (2017) Are electron affinity and ionization potential intrinsic parameters to predict the electron or hole acceptor character of amorphous molecular materials? J Phys Chem Lett 8(11):2445–2449

    Article  CAS  Google Scholar 

  59. Opoku F, Govender KK, van Sittert CGCE, Govender PP (2018) Insights into the photocatalytic mechanism of mediator-free direct Z-scheme g-C3N4/Bi2MoO6(010) and g-C3N4/Bi2WO6(010) heterostructures: A hybrid density functional theory study. Appl Surf Sci 427:487–498

    Article  CAS  Google Scholar 

  60. Luo C-Y, Huang W-Q, Hu W, Peng P, Huang G-F (2016) Non-covalent functionalization of WS2 monolayer with small fullerenes: tuning electronic properties and photoactivity. Dalton Trans 45(34):13383–13391

    Article  CAS  Google Scholar 

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Acknowledgements

The authors would like to acknowledge the financial contributions from the Faculty of Science: University of Johannesburg, South Africa: Centre for Nanomaterials Science Research, Department of Applied Chemistry and the National Research Foundation (TTK14052167682). The authors are also grateful to the Centre for High-Performance Computing (CHPC) for computational resources provided.

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Authors and Affiliations

  1. Department of Applied Chemistry, University of Johannesburg, Doornfontein Campus, P. O. Box 17011, Johannesburg, 2028, South Africa

    Ephraim Muriithi Kiarii, Krishna Kuben Govender, Messai Adenew Mamo & Penny Poomani Govender

  2. Council for Scientific and Industrial Research, Meraka Institute, Centre for High-Performance Computing, 15 Lower Hope Road, Rosebank, Cape Town, 7700, South Africa

    Krishna Kuben Govender

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  1. Ephraim Muriithi Kiarii
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Correspondence to Penny Poomani Govender.

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Kiarii, E.M., Govender, K.K., Mamo, M.A. et al. A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo2TiC composite material. Theor Chem Acc 137, 136 (2018). https://doi.org/10.1007/s00214-018-2337-6

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