ORCID Profile
0000-0003-1202-4547
Current Organisations
University of New South Wales
,
Jessore University of Science and Technology
,
Queensland University of Technology
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Publisher: Elsevier BV
Date: 12-2021
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C7RA11628D
Abstract: Functionalized graphene can successfully anchor sulfur compounds via moderate interactions, leading to improved conductivity and charge transfer in the cathode of Li–S batteries.
Publisher: Springer Science and Business Media LLC
Date: 09-02-2021
DOI: 10.1038/S41598-021-81346-W
Abstract: Recently, a series of high-purity Ti 3 (Al 1− x Si x )C 2 solid solutions with new compositions ( x = 0.0, 0.2, 0.4, 0.6, 0.8 and 1.0) have been reported with interesting mechanical properties. Here, we have employed density functional theory for Ti 3 (Al 1− x Si x )C 2 solid solutions to calculate a wider range of physical properties including structural, electronic, mechanical, thermal and optical. With the increase of x , a decrease of cell parameters is observed. All elastic constants and moduli increase with x . The Fermi level gradually increases, moving towards and past the upper bound of the pseudogap, when the value of x goes from zero to unity, indicating that the structural stability reduces gradually when the amount of Si increases within the Ti 3 (Al 1− x Si x )C 2 system. In view of Cauchy pressure, Pugh’s ratio and Poisson’s ratio all compositions of Ti 3 (Al 1− x Si x )C 2 are brittle in nature. Comparatively, low Debye temperature, lattice thermal conductivity and minimum thermal conductivity of Ti 3 AlC 2 favor it to be a thermal barrier coating material. High melting temperatures implies that the solid solutions Ti 3 (Al 1− x Si x )C 2 may have potential applications in harsh environments. In the visible region (1.8–3.1 eV), the minimum reflectivity of all compositions for both polarizations is above 45%, which makes them potential coating materials for solar heating reduction.
Publisher: World Scientific Pub Co Pte Lt
Date: 14-12-2014
DOI: 10.1142/S0217979215500228
Abstract: We have investigated theoretical Vickers hardness, thermodynamic and optical properties of four zirconium metal-based MAX phases Zr 2 AC (A = Al , Si , P and S ) for the first time in addition to revisiting the structural, elastic and electronic properties. First-principles calculations are employed based on density functional theory (DFT) by means of the plane-wave pseudopotential method. The theoretical Vickers hardness has been estimated via the calculation of Mulliken bond populations and electronic density of states. The thermodynamic properties such as the temperature and pressure dependent bulk modulus, Debye temperature, specific heats and volume thermal expansion coefficient of all the compounds are derived from the quasi-harmonic Debye model. Further, the optical properties, e.g., dielectric functions, indices of refraction, absorption, energy loss function, reflectivity and optical conductivity of the nanolaminates have been calculated. The results are compared with available experiments and their various implications are discussed in detail. We have also shed light on the effect of different properties of Zr 2 AC as the A-group atom moves from Al to S across the periodic table.
Publisher: Wiley
Date: 25-08-2017
Abstract: For the first time, we have reported in this study an ab initio investigation on elastic properties, Debye temperature, Mulliken population, Vickers hardness, and charge density of the two recently synthesized superconducting ScRhP and ScIrP pnictides. The optimized cell parameters show fair agreement with the experimental results. The mechanical stability of both ternary phosphides is confirmed via the calculated elastic constants. Both compounds are ductile in nature and damage tolerant. ScIrP is expected to be elastically more anisotropic than ScRhP. The estimated value of Debye temperature predicts that ScRhP is thermally more conductive than ScIrP and the phonon frequency in ScRhP is higher than that in ScIrP. Both pnictides are soft and easily machinable due to their low Vickers hardness. Moreover, the hardness of ScRhP is lower due to the presence of antibonding Rh–Rh in ScRhP. The metallic conductivity of ScRhP reduces significantly when Rh is replaced with Ir. The main contribution to the total density of states (TDOS) at Fermi‐level ( E F ) comes from d‐electrons of Sc and Rh/Ir in both pnictides. These two ternary compounds are characterized mainly by metallic and covalent bonding with little ionic contribution. The calculated superconducting transition temperatures fairly coincide with the reported measured values.
Publisher: Elsevier BV
Date: 2021
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9TA07454F
Abstract: The phenethylammonium cation significantly promotes the formation of fully-covered thin-films of hybrid bismuth organohalides with low surface roughness and excellent stability.
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D1TA07804F
Abstract: Limited reaction between Li 0.3 La 0.5 TiO 3 and molten lithium sufficiently modifies the properties of the lithium anode, improving the overall performance of solid-state lithium batteries.
Publisher: Elsevier BV
Date: 11-2014
Publisher: IOP Publishing
Date: 11-2015
Publisher: Springer Science and Business Media LLC
Date: 12-07-2016
Publisher: Springer Science and Business Media LLC
Date: 04-04-0025
DOI: 10.1038/S41598-017-13172-Y
Abstract: Lead (Pb) free non-toxic perovskite solar cells have become more important in the commercialization of the photovoltaic devices. In this study the structural, electronic, optical and mechanical properties of Pb-free inorganic metal halide cubic perovskites CsBX 3 (B = Sn, Ge X = I, Br, Cl) for perovskite solar cells are simulated using first-principles Density Functional Theory (DFT). These compounds are semiconductors with direct band gap energy and mechanically stable. Results suggest that the materials have high absorption coefficient, low reflectivity and high optical conductivity with potential application in solar cells and other optoelectronic energy devices. On the basis of the optical properties, one can expect that the Germanium (Ge) would be a better replacement of Pb as Ge containing compounds have higher optical absorption and optical conductivity than that of Pb containing compounds. A combinational analysis of the electronic, optical and mechanical properties of the compounds suggests that CsGeI 3 based perovskite is the best Pb-free inorganic metal halide semiconductor for the solar cell application. However, the compound with solid solution of CsGe(I 0.7 Br 0.3 ) 3 is found to be mechanically more ductile than CsGeI 3 . This study will also guide to obtain Pb-free organic perovskites for optoelectronic devices.
Publisher: Elsevier BV
Date: 12-2017
Publisher: Elsevier BV
Date: 02-2016
Publisher: Elsevier BV
Date: 04-2019
Publisher: World Scientific Pub Co Pte Lt
Date: 12-2015
DOI: 10.1142/S0217979215502239
Abstract: A theoretical study of TiX 2 (X = Cr, Mn) with C14 Laves phase compounds has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The electronic properties (Fermi surface and charge density) have been calculated and analyzed. The optical characteristics (dielectric functions, absorption spectrum, conductivity, energy-loss spectrum and reflectivity) are calculated and discussed. The calculated large positive static dielectric constant indicates good dielectric properties. The reflectivity of TiX 2 (X = Cr, Mn) is high in the IR–Visible–UV region up to [Formula: see text][Formula: see text]13 eV showing promise as a good solar heating barrier material. The temperature and pressure dependence of bulk modulus, Debye temperature, specific heats and thermal expansion coefficient are obtained for T = 1200 K and P = 50 GPa through quasi-harmonic Debye model with phononic effects. Fermi surface, optical and thermodynamic properties are very important for practical applications of the materials in optical and other devices.
Publisher: World Scientific Pub Co Pte Lt
Date: 23-06-2016
DOI: 10.1142/S0217979216500892
Abstract: The elastic, electronic, and optical properties of [Formula: see text] [Formula: see text], [Formula: see text] are investigated for the first time using the density-functional formalism. The optimized crystal structure is obtained and the lattice parameters are compared with available experimental data. Different elastic moduli are calculated. The Born criteria for mechanical stability are found to be fulfilled from the estimated values of the elastic moduli, [Formula: see text]. The band structure and the electronic energy density of states (EDOS) are also determined. The band structure calculations show semiconducting behavior for both the compounds. The theoretically calculated values of the band gaps are found to be strongly dependent on the nature of the functional representing the exchange correlations. Technologically significant optical parameters (e.g., dielectric function, refractive index, absorption coefficient, optical conductivity, reflectivity, and loss function) have been determined. Important conclusions are drawn based on the theoretical findings.
Publisher: Hindawi Limited
Date: 14-01-2013
DOI: 10.1155/2013/646042
Abstract: The structural, elastic, electronic, thermal, and optical properties of superconducting nanolaminates Ti 2 In X ( X = C, N) are investigated by density functional theory (DFT). The results obtained from the least studied nitride phase are discussed in comparison with those of carbide phase having value half as that of the former. The carbide phase is found to be brittle in nature, while the nitride phase is less brittle. Elastic anisotropy demonstrates that the c -axis is stiffer in Ti 2 InN than in Ti 2 InC. The band structure and density of states show that these phases are conductors, with contribution predominantly from the Ti 3 d states. The bulk modulus, Debye temperature, specific heats, and thermal expansion coefficient are obtained as a function of temperature and pressure for the first time through the quasiharmonic Debye model with phononic effects. The estimated values of electron-phonon coupling constants imply that Ti 2 InC and Ti 2 InN are moderately coupled superconductors. The calculated thermal expansion coefficient is in fair agreement with the only available measured value for Ti 2 InC. Further the first time calculated optical functions reveal that the reflectivity is high in the IR-visible-UV region up to ~ 10 eV and 12.8 eV for Ti 2 InC and Ti 2 InN, respectively, showing these to be promising coating materials.
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2RA00414C
Abstract: This work summarizes that RbSnX 3 (X = Cl, Br, I) exhibits remarkable ductility and absorption in the ultraviolet (UV) region of the electromagnetic spectrum compared to those of CsBX 3 (B = Ge, Sn, Pb X = Cl, Br, I) metal halide perovskites.
Publisher: Elsevier BV
Date: 11-2019
Publisher: Elsevier BV
Date: 08-2018
Publisher: Elsevier BV
Date: 06-2021
Publisher: Elsevier BV
Date: 09-2017
Publisher: Elsevier BV
Date: 12-2021
Publisher: Springer Science and Business Media LLC
Date: 24-01-2019
DOI: 10.1038/S41598-018-37132-2
Abstract: Developing of lead-free double perovskites have drawn significant interest for photovoltaics and optoelectronics as the materials have the potential to avoid toxicity and instability issues associated with lead-based organometallic perovskites. In this study, we report the optoelectronic properties of a new group of non-toxic lead-free organic-inorganic halide double perovskites composed of caesium (Cs), methylammonium (MA) or formamidinium (FA) with bismuth (Bi) and metal copper (Cu). We perform density functional theory investigations to calculate the structural, electronic and optical properties of 18 Pb-free compounds, ABiCuX 6 [A = Cs 2 , (MA) 2 , (FA) 2 , CsMA, CsFA, MAFA X = I, Br, Cl] to predict their suitability in photovoltaic and optoelectronic applications. We found that the considered compounds are semiconductors with a tunable band gap characteristics that are suitable for some devices like light emitting diodes. In addition to this, the high dielectric constant, high absorption, high optical conductivity and low reflectivity suggest that the materials have the potential in a wide range of optoelectronic applications including solar cells. Furthermore, we predict that the organic-inorganic hybrid double perovskite (FA) 2 BiCuI 6 is the best candidate in photovoltaic and optoelectronic applications as the material has superior optical and electronic properties.
Publisher: Bangladesh Journals Online (JOL)
Date: 25-12-2013
Abstract: This is the first DFT-based first-principles prediction of the detailed optical and thermodynamic properties, including Vickers hardness and Fermi surface of 211 MAX phase Ti2GeC for which superconductivity (Tc~ 9.5 K) was reported very recently. The calculated structural properties are in excellent agreement with experiments. Our results on elastic parameters indicate a slight elastic anisotropy and brittleness of the compound. The chemical bonding is seen to be a combination of covalent, ionic and metallic nature. The rather stronger covalent bonding is responsible for its high Vickers hardness of 11.6 GPa. The investigated Fermi surface is formed mainly by the low-dispersive bands, which should be responsible for the presence of superconductivity in Ti2GeC. All the optical properties are evaluated and analyzed for two different polarization directions of incident photon. The temperature and pressure dependence of primitive cell volume, thermal expansion coefficient, specific heats, bulk modulus, and Debye temperature of Ti2GeC are derived from the quasi-harmonic Debye model with phononic effect and the various implications are discussed in details. Keywords: First-principles calculation Vickers hardness Optical properties Thermodynamic properties. © 2014 JSR Publications. ISSN: 2070-0237 (Print) 2070-0245 (Online). All rights reserved. doi: 0.3329/jsr.v6i1.16604 J. Sci. Res. 6 (1), 11-27 (2014)
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D2ME00093H
Abstract: This work summarizes that incorporating rare earth (RE) metal atoms into a ZnO crystal might boost the optical absorption and photoconductivity in the visible spectrum of electromagnetic radiation.
Publisher: Wiley
Date: 03-08-2016
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