In this work, using density functional theory, a twin-graphene-based anode material is investigated for the use in rechargeable ion batteries with sodium as intercalating ion. The pristine twin-graphene structure yielded two best adsorption sites of its surface where Na atoms are adsorbed layer-wise fashion. We report theoretical capacitance 496.2 mAh/g Na-adsorbed twin-graphene, which significantly higher than those many other carbon allotropies. From NEB calculations, low diffusion barrier...

Abstract In this study, a magnesium ion rechargeable battery with twin‐graphene based anode material has been proposed and studied for its feasibility as suitable option to replace the commercially available lithium‐ion batteries. The adsorption of is tested at different sites on substrate trigonal seen be most stable one. A supercell accommodate maximum 8 Mg ions which gives high theoretical capacitance . adsorbed thermodynamically in both single fully accommodated systems. Nudged elastic...

Density functional theory has been employed to study indolo[3,2,1-jk]carbazole donor-based dyes, incorporating one and two units of 2,4-dimethoxybenzene auxiliary donors. Electrostatic potential analysis highlights the dye with donor (D2) as having highest charge-donating capability. Structural shows that donors enhance planarity, reduce steric hindrance, improve π-conjugation. Highest occupied molecular orbital (-6.025 -5.660 eV) lowest unoccupied (-2.927 -2.844 all dyes support efficient...

The development of new and high-capacity anode materials for Li-ion batteries (LIBs) can lead to significant improvements in energy storage technology, promoting sustainable practices, enabling a wider adoption clean solutions. Herein, the recently synthesized 2D beryllonitrene has been studied computationally evaluate its Li+ capacity feasibility as an material LIBs. BeN4 load single layer Li above below plane giving theoretical 824 mA h g-1. Upon binding with BeN4, become monocationic...

A ‘twin-graphene’ bilayer-based nanoscale capacitor and dielectric are designed using a density functional theory approach including van der Waals dispersion correction.

A detailed density functional theory investigation of He2 encapsulated fullerene C36 and C40 has been presented here. When confinement takes place, He-He bond length shortens a non-covalent type interaction exists between two He atoms. Energy decomposition analysis shows that though an attractive in free He2, but when it is confined inside the fullerenes, repulsive observed which due to presence dominant energy term. Fullerene C40, with greater size makes incorporation much easier than as...

Abstract The determination of bandgap is the heart electronic structure any material and a crucial factor for thermoelectric performance it. Due to large amount data (features) that are related now days available, it possible make use machine learning (ML) approach predict material. study commences by selecting feature through Pearson correlation between various parameters in non-metallic crystals. Among 42 available dataset, Seebeck coefficient its corresponding temperatures show high with...

Applying the concepts of density functional theory, we have predicted a new two dimensional material namely penta-BeS2 monolayer with pentagonal structure similar to that pentagraphene. The cohesive energy calculation suggests this 2D is energetically stable. Furthermore, dynamic stability by phonon dispersion calculation, absence imaginary modes and high value maximum frequency confirms proposed structure. mechanical newly designed also checked based on elastic constant calculation....

Abstract In this study, thirteen donors with the same spacer and acceptor have been tested to model dyes for dye sensitized solar cell (DSSC). Amongst donors, 7,7,13,13-tetramethyl-8,9,12,13-tetrahydro-2H,5H,7H,11Hpyrano[2′,3′:4,5]pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-2,5-dione is found possess highest oscillator strength amongst other in first excited state. This donor has studied further five different acceptors, among which, rhodanine acetic acid as well its conformer lowest HOMO-LUMO...