Dr. Nisar, Muhammad

In the field of material science, the search for a material with an optimal bandgap of approximately 1.40 eV that can act as an efficient photocatalyst for water splitting using solar spectrum irradiation is a noble mission. In this article, we explore the structural, electronic structure, optical and photocatalytic properties of Zr2CO2/MoS2 vdW heterostructures. Our results demonstrates that the Zr2CO2/MoS2 vdW heterostructure can be reliably synthesized. This is due to a minimal lattice mismatch of less than 3%, a negative adhesion energy of -4.23 meV/Å 2, and inherent dynamic stability. The electronic band structure calculations indicate that the Zr2CO2/MoS2 vdW heterostructure is an indirect bandgap semiconductor. We found that the conduction band minimum (CBM) and valance band maximum (VBM) of the heterostructure are located in different monolayers. Furthermore, under −2 % biaxial strain a transition from type-I to type-II (staggered) band alignment occurred. Stacking 2D MoS2 on the Zr2CO2 monolayer results in a vdW heterostructure, and as a result, the HSE calculated bandgap of the Zr2CO2/MoS2 vdW heterostructure in most stable configuration lying in the ideal range for photocatalytic applications. We also studied the heterostructure’s optical properties to understand its response to incident photons with energies up to 14 eV. Based on our findings, Zr2CO2/MoS2 heterostructures are desirable for optoelectronic device applications operated in visible range. Our research offers fresh recommendations for developing novel, highly effective photocatalytic compounds with numerous optical device applications.

In this study, we conducted first-principles calculations interfaced with Boltzmann transport theory to examine the carrier-dependent thermoelectric properties of CrS2−xTex (x: 0, 1, 2) dichalcogenides monolayers. We conducted a systematic analysis of the structural, phonon band structures, elastic properties, electronic structures, and thermoelectric properties, of electron (e) and hole (h) doped CrS2−xTex (x: 0, 1, 2) dichalcogenides monolayers. The studied 2D TMDCs exhibit structural stability, as indicated by the negative formation energy. Additionally, the phonon band structures indicate no negative frequencies along any wave vector, confirming the dynamic stability of the CrS2−xTex monolayers. CrS2 and CrTe2 monolayers are semiconductors with direct bandgaps of 1.01 and 0.67 eV, respectively. A Janus CrSTe monolayer has a smaller bandgap of 0.21 eV. Temperatures range between 300 and 500 K, and concentrations of e(h) doped in the range of 1.0 × 1018−1.0 × 1020 cm−3 are used to compute the thermoelectric transport coefficients. The low lattice thermal conductivity is predicted for the studied compounds, among which Janus CrSTe and CrTe2 have the minimum value of κlat ≈ 1 W/mK @ 700 K. The figure-of-merit ZT projected value at the optimal e(h) doping concentration for the CrS2 monolayer is as high as 0.07 (0.09) at 500 K. Our findings demonstrate how to design improved thermoelectric materials suitable for various thermoelectric devices.

Mitigating the global warming caused by CO2 emissions from anthropogenic sources is a hot research topic in the current era. The high cost and difficulty in handling liquid solvent absorbents for CO2 capture are the main barriers to their industrial application. Earth-abundant solid sorbents are favorable candidates for CO2 separation, offering a low energy penalty for CO2 desorption. Here, Polysulfone (PSF) nanocomposites were prepared by simple solution blending. The carbon-based fillers, namely carbon nanotubes (CNT), and activated carbon (CA) in the range of 5–20 wt%, containing iron nanoparticles, were used as fillers. Their morphological, thermal, CO2 capture capacity and magnetic properties were comprehensively studied. Transmission electron microscopy (TEM) evidenced uniform filler distribution in the polymer matrix with sizes of 47–54 nm. Thermal analysis revealed an approximately 4 ◦C improvement in both the initial (Tonset) and maximum (Tmax) degradation temperatures by adding 5 wt% of nanoparticles compared to the pristine polymer. The glass transition temperature (Tg) of the pristine PSF and produced nanocomposites showed identical values as estimated by differential scanning calorimetry (DSC). The increase in filler amount gradually decreased the water contact angle values, indicating a hydrophilic classification of the PSF nanocomposites. The obtained PSF nanocomposites exhibited an efficient CO2 capture capacity of about 40–61 mgCO2/g at 45 ◦C, higher than pristine PSF. This remarkable achievement sets a new benchmark compared to previously developed systems. The introduction of the filler transforms the diamagnetic polymer matrix into a ferromagnet, presenting a coercivity of about 480 Oe, enhancing the material’s potential for applications in microelectronics.

The use of biodegradable polymers to mitigate the environmental pollution is one of the hot topics of research in the recent years. The current work presents the graphene oxide (GO) nanoparticles functionalized with two types of alkylamines (decylamine (DA) and octadecylamine (ODA)) synthesized at two different temperatures; 25 ◦C (GODA1 and GOODA1) and 80 ◦C (GODA2 and GOODA2), which were used as fillers to prepare PLA nanocomposites and their barrier, mechanical, and thermal properties were studied. The elemental analysis showed 2 wt% to 4 wt% of nitrogen content for functionalized GO, confirming the presence of alkyl chains in its structure. The reactions carried out at 80 ◦C (GODA2 and GOODA2) are the ones that showed the highest mass yields, registering a 7% and 50% increase in the total mass, respectively. These results were supported by X-ray diffraction (XRD), FT-IR spectroscopy and thermogravimetric Analysis (TGA) analyses. The optical microscopy images of the nanocomposites showed that the modified GO has a higher affinity than the GO with the PLA matrix, observing good dispersion at low loads of modified GO (0.2 wt%), with an increasing tendency to form agglomerates for higher loads. Furthermore, the elastic modulus of all nanocomposites showed a decreasing trend, mainly attributed to the formation of agglomerates and the decrease in the crystallinity of the composites. The oxygen permeability progressively decreases with increasing nanoparticle load, the nanocomposites pre- pared with GODA2 and GOODA2 presented the best results, registering decreases of 28.6% and 30.4% for 2 wt% loads, respectively. On the other hand, the permeability to water vapor decreased by 36.0% and 50.2%, for loads of 0.2 wt% of GODA2 and GOODA2, respectively. However, for higher amount of filler no significant im- provements was detected. The results shows that the addition of modified GO to PLA improves its barrier properties, and that its composites could be used in food packaging.

Core–shell magnetic air-stable nanoparticles have attracted increasing interest in recent years. Attaining a satisfactory distribution of magnetic nanoparticles (MNPs) in polymeric matrices is difficult due to magnetically induced aggregation, and supporting the MNPs on a nonmagnetic core–shell is a well-established strategy. In order to obtain magnetically active polypropylene (PP) nanocomposites by melt mixing, the thermal reduction of graphene oxides (TrGO) at two different temperatures (600 and 1000 °C) was carried out, and, subsequently, metallic nanoparticles (Co or Ni) were dispersed on them. The XRD patterns of the nanoparticles show the characteristic peaks of the graphene, Co, and Ni nanoparticles, where the estimated sizes of Ni and Co were 3.59 and 4.25 nm, respectively. The Raman spectroscopy presents typical D and G bands of graphene materials as well as the corresponding peaks of Ni and Co nanoparticles. Elemental and surface area studies show that the carbon content and surface area increase with thermal reduction, as expected, following a reduction in the surface area by the support of MNPs. Atomic absorption spectroscopy demonstrates about 9–12 wt % metallic nanoparticles supported on the TrGO surface, showing that the reduction of GO at two different temperatures has no significant effect on the support of metallic nanoparticles. Fourier transform infrared (FT-IR) spectroscopy shows that the addition of a filler does not alter the chemical structure of the polymer. Scanning electron microscopy of the fracture interface of the samples demonstrates consistent dispersion of the filler in the polymer. The TGA analysis shows that, with the incorporation of the filler, the initial (Tonset) and maximum (Tmax) degradation temperatures of the PP nanocomposites increase up to 34 and 19 °C, respectively. The DSC results present an improvement in the crystallization temperature and percent crystallinity. The filler addition slightly enhances the elastic modulus of the nanocomposites. The results of the water contact angle confirm that the prepared nanocomposites are hydrophilic. Importantly, the diamagnetic matrix is transformed into a ferromagnetic one with the addition of the magnetic filler.

The focus of the present work is to prepare low‐density polyethylene (LDPE)‐graphene (G) nanocomposite films with improved gas barrier properties by melt extrusion. A narrow range of the graphene (0.05–0.3 wt.%) as filler was used in the LDPE matrix. The rheological analysis indicating that there is no significant influence on the LDPE chains mobility with the addition of filler. The nanocomposites percent crystallinity (Xc%) increase from 25.0% to 31.6% compared to neat LDPE. The X‐ray diffractogram shows a change in width half height of the peak positioned at 26° ((002) plane) from 0.69 (graphite) to 1.24 (graphene), revealing the asymmetry of this plane. The optical microscopy images show a good dispersion of the nanoparticles in the polymer matrix. The mechanical properties of the nanocomposites in longitudinal direction demonstrate better improvement with addition of the filler as compared to the transverse direction. The contact angle measurements of nanocomposites for water and ethylene glycol do not shows a significant variation in comparison to neat LDPE. The nanocomposites show 26% enhancement in the oxygen barrier property. Thus, here we present the cost‐effective LDPE‐graphene nanocomposites with improve oxygen barrier property, which can be used in different industrial application especially in food packaging.