A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo2TiC composite material
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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.
KeywordsDensity functional theory Electronic Intermetallic Optical Thermoelectric
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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Conflict of interest
The authors declare that they have no conflict of interest.
- 4.Jeitschko W (1970) Transition metal stannides with MgAgAs and MnCu2Al type structure. Metall Trans 1(11):3159–3162Google 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
- 30.Materials Studio Simulation Environment (2016) Release 2016. Accelrys Software Inc, San DiegoGoogle Scholar
- 35.Ordan’yan S (1975) Reactions of rhenium and other refractory metals with some metal-like compounds. Sov Powder Metall 14(2):125–129Google Scholar
- 41.Mott NF, Jones H (1958) The theory of the properties of metals and alloys. Dover Publications Inc, New YorkGoogle Scholar
- 42.Nicolaou MC (2009) Thermoelectric figure of merit of degenerate and nondegenerate semiconductors. Northeastern University, BostonGoogle Scholar
- 47.Ziman JM (1960) Electrons and phonons: the theory of transport phenomena in solids. Oxford University Press, New YorkGoogle 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 41:8140–8155CrossRefGoogle Scholar