Nanostructured materials have gained immense attraction because of their extraordinary properties compared to the bulk materials to be used in a plethora of applications in myriad fields. In this review article, we have discussed how the Density Functional Theory (DFT) calculation can be used to explain some of the properties of nanomaterials. With some specific examples here, it has been shown that how closely the different properties of nanomaterials (such as optical, optoelectronics, catalytic and magnetic) predicted by DFT calculations match well with the experimentally determined values. Some examples were discussed in detail to inspire the experimental scientists to conduct DFT-based calculations along with the experiments to derive a better understanding of the experimentally obtained results as well as to predict the properties of the nanomaterial. We have pointed out the challenges associated with DFT, and potential future perspectives of this new exciting field.

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A review on the use of DFT for the prediction of the properties of nanomaterials

Investigation of structural, elastic, electronic, and magnetic proprieties for X2LuSb (X = Mn and Ir) full-Heusler alloys

Review of high-throughput computational design of Heusler alloys

In the present work, we demonstrated the upcycling technique of effective wastewater treatment via photocatalytic hydrogen production by using the nanocomposites of manganese oxide-decorated activated carbon (MnO2-AC). The nanocomposites were sonochemically synthesized in pure water by utilizing MnO2 nanoparticles and AC nanoflakes that had been prepared through green routes using the extracts of Brassica oleracea and Azadirachta indica, respectively. MnO2-AC nanocomposites were confirmed to exist in the form of nanopebbles with a high specific surface area of ~109 m2/g. When using the MnO2-AC nanocomposites as a photocatalyst for the wastewater treatment, they exhibited highly efficient hydrogen production activity. Namely, the high hydrogen production rate (395 mL/h) was achieved when splitting the synthetic sulphide effluent (S2− = 0.2 M) via the photocatalytic reaction by using MnO2-AC. The results stand for the excellent energy-conversion capability of the MnO2-AC nanocomposites, particularly, for photocatalytic splitting of hydrogen from sulphide wastewater.

Upcycling of Wastewater via Effective Photocatalytic Hydrogen Production Using MnO2 Nanoparticles-Decorated Activated Carbon Nanoflakes.

The linear wave augmented plane waves method at full potential using the functional density theory and applying the approximation methods “GGA-PBE, PBE-sol, mBJ and GGA + U” has been used to investigate the electronic, thermoelectric, magnetic and transport properties of Full-Heusler F e 2 M n S i . The optimized and the most stable crystal structure at equilibrium is face-centered cubic with space group and lattice parameters a = 5.591 A. The half metallic character is observed with an indirect band gap. To determine the stability of this material, the elastic parameters have been computed. Moreover, the Seebeck coefficients and the electrical conductivity have been obtained. It is found that the spin polarization (SP) reaches 100% for F e 2 M n S i due to its half metallic state.

Structural, electronic, magnetic and thermoelectric properties of Full-Heusler Fe2MnSi: Ab initio calculations

Study of half-metallicity has been performed in a new series of Mn2ScZ (Z = Si, Ge and Sn) full Heusler alloys using density functional theory with the calculation and implementation of a Hubbard correction term (U). Volume optimization in magnetic and non-magnetic phases for both the Cu2MnAl and Hg2CuTi type structures was done to predict the stable ground state configuration. The stability was determined by calculating their formation energy as well as from elastic constants under ambient conditions. A half-metal is predicted for Mn2ScSi and Mn2ScGe with a narrow band gap in the minority spin whereas Mn2ScSn shows a metallic nature. The magnetic moments of Mn and Sc are coupled in opposite directions with different strengths indicating that the ferrimagnetic order and the total magnetic moment per formula unit for half-metals follows the Slater Pauling rule. And a strong effect was shown by the size of the Z element in the electronic and magnetic properties.

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Half-metallicity in new Heusler alloys Mn2ScZ (Z = Si, Ge, Sn)

Magnetic and optical properties of perovskite-graphene nanocomposites LaFeO3-rGO: Experimental and DFT calculations

Modulation of the Optoelectronic Properties of Cdse2

The CuAlxGa1−xTe2 powders used in this study were made by planetary ball milling the source element powders (Cu, Al, Ga and Te). All of the produced powders and thin films were polycrystalline, with a tetragonal chalcopyrite structure with (1 1 2) orientation, according to XRD analysis. The structural and electronic features of the CuAlxGa1−xTe2 semiconductors were predicted using ab initio calculations based on Density Function Theory (DFT). The acquired results demonstrated that once the Al concentration increased, the lattice parameters and energy band gap changed in a way that was consistent with the experimental data. 

Abeer E. Aly

Papers

Half-metallicity in new Heusler alloys Mn2ScZ (Z = Si, Ge, Sn)

Magnetic and optical properties of perovskite-graphene nanocomposites LaFeO3-rGO: Experimental and DFT calculations

Modulation of the Optoelectronic Properties of Cdse2

Experimental and theoretical investigation of electronic and optical properties of CuAlxGa1−xTe2