The highly efficient photocatalytic water splitting process to produce clean energy requires novel semiconductor materials achieve a high solar-to-hydrogen conversion efficiency. Herein, the properties of anisotropic β-PtX2 (X = S, Se) and Janus β-PtSSe monolayers were investigated based on density functional theory. small cleavage for β-PtS2 (0.44 J m-2) β-PtSe2 (0.40 endorses possibility mechanical exfoliation from their respective layered bulk materials. calculated results revealed that...

We report the results of density functional theory-based calculations on monolayer and bilayer green phosphorene their heterostructures with MoSe2. Both are direct band gap semiconductors possess anisotropic carrier mobility as high 104 cm2/V/s. In bilayers, pressure about 9 GPa induces semiconductor–metal transition. Moreover, depends strongly thickness films external electric field. By employing strain engineering under suitable solution conditions, AC-stacked offer edge alignments which...

First-principles calculations have been performed to calculate the electrochemical properties of S-functionalized Mo2C (Mo2CS2) monolayer using projected-augmented wave (PAW) method based on density functional theory (DFT). The geometrical optimization reveals that Li gets favorably adsorbed top Mo layer. metallic nature maintains its electronic conduction with and without adsorption, which reflects special role in Li-ion battery technologies. Functionalization S-atoms significantly...

We explore the structural, electronic, mechanical, and thermoelectric properties of a new half Heusler compound HfPtPb, an all metallic heavy element, recently proposed to be stable [Gautier et al., Nat. Chem. 7, 308 (2015)]. In this work, we employ density functional theory semi-classical Boltzmann transport equations with constant relaxation time approximation. The mechanical properties, such as shear modulus, Young's elastic constants, Poisson's ratio, anisotropy factor, have been...

We report the tailoring of electronic structures various structural phases phosphorene (α-P, β-P, γ-P and δ-P) based homo- hetero-bilayers through in-plane mechanical strains, vertical pressure transverse electric field by employing density functional theory.

Lightweight two-dimensional materials are being studied for hydrogen storage applications due to their large surface area. The characteristics of adsorption on the h-BN bilayer under applied electric field were investigated. overall capacity is 6.7 wt % from our theoretical calculation with Eads 0.223 eV/H2. desorption temperature remove adsorbed H2 molecules system in absence an external found be ∼176 K. With introduction field, lies range 0.223–0.846 eV/H2 and 176 668 Our results show that...

The current/voltage characteristics of mixed (ion+electron) conductor-based ‘TEMPOS’ (Tunable Electronic Material with Pores in Oxide on Silicon) structures are reported. TEMPOS novel electronic MOS-like having etched swift heavy ion tracks (i.e., nanopores) the dielectric layer filled some conducting material. three contacts (two top and one bottom), which resemble classical bipolar or field effect transistor arrangements are, principle, interchangeable when overall electrical resistance...

The van der Waals heterostructures of allotropes phosphorene (α- and β-P) with MoSe₂ (H-, T-, ZT- SO-MoSe₂) are investigated in the framework state-of-the-art density functional theory.

The electronic and optical properties of graphene quantum dots (GQDs) size less than 10 nm are different from those sheets due to confinement effects. For analyzing their use in optoelectronic applications, it is very crucial optimally tune the bandgap engineer controlling parameters. In present work, a systematic investigation band gap hexagonal GQDs has been carried out by examining HOMO LUMO energies. Passivation dangling bonds these with help electron-withdrawing substituents order such...

Abstract In the present work, several efforts have been made theoretically to achieve an excellent non-toxic fluorescent graphene quantum dot (GQD) in near-infrared region for application of bio-imaging and sensing. Although QY GQDs is a maximum 98.5% visible region, it still very low, as low 7% NIR. Sulfur its group elements used doping because they are pretty cheap nontoxic hence suitable this application. The surface-doped position considered studying their effect on energy band gap,...

In the current era, catalysts have gained intensive research interest in development of sustainable energy as well environmental remediation. Recent exploration novel two-dimensional (2D) materials can offer unparalleled superiorities catalysis due to their geometric structure and electronic properties (e.g. intrinsically anisotropic electronic, thermoelectric, mechanical, transport properties). Phosphorene, composed a single atomic layer black phosphorous, has emerged potential elemental 2D...

Few-layer black phosphorene has recently attracted significant interest in the scientific community. In this paper, we consider several polymorphs of nanoribbons (PNRs) and employ deformation potential theory within effective mass approximation, together with density functional theory, to investigate their structural, mechanical electronic properties. The results show that stability a PNR strongly depends on direction along which it can be cut from its 2D counterpart. PNRs also exhibit wide...

AbstractColloidal dispersions of nanoparticles in thermal base fluids are known to alter their spherical shapes thereby affecting surface properties. This aspect has been investigated with respect the effective viscosity nanofluids presuming particles acquire shape prolate spheroid. Also, contributions interfacial layer formed around these and possible agglomeration taken account. The analysis carried out by modifying Krieger Dougherty model. relative computed as a function volume fraction,...