The secondary metabolites platensimycin and platencin, isolated from the bacterial strain Streptomyces platensis, represent a novel class of natural products exhibiting unique potent antibacterial activity. Platencin, though structurally similar to platensimycin, has been found operate through slightly different mechanism action involving dual inhibition lipid elongation enzymes FabF FabH. Both exhibit strong, broad-spectrum, gram-positive activity key antibiotic resistant strains, including...

Carbon nanotubes (CNTs) are appealing candidates for solar and optoelectronic applications. Traditionally used as electron sinks, CNTs can also perform donors, exemplified by coupling with perylenediimide (PDI). To achieve high efficiencies, transfer (ET) should be fast, while subsequent charge recombination slow. Typically, defects considered detrimental to material performance because they accelerate energy losses. We demonstrate that, surprisingly, common CNT improve rather than...

Using first-principles calculations, we have studied the energetic feasibility and magnetic properties of transition metal (TM) doped PtSe2 monolayers. Our study shows that TM layers with 6.25% doping exhibit versatile spintronic behaviour depending on nature dopant atoms. Groups IVB VIII10 are non semiconductors, while groups IIIB, VB, VIII8, VIII9, IB half-metals finally, VIB, VIIB IIB spin polarized semiconductors. The presence half-metallic semiconducting characteristics suggest can be...

Recently, inorganic–organic hybrid perovskites have gained immense attention in view of its outstanding performance solar cell devices. Due to the toxicity lead, lead-free are highly desirable order achieve comparable or superior photovoltaic performance. In this study, we investigated structural, electronic, and optical properties lead free two-dimensional CH3NH3Sn(1 – x)GexI3 (0 ≤ x 0.5) perovskites. These direct band gap semiconductors possess region 1.38–1.61 eV, which for energy...

Induced hot electron transfer involving plasmonic nanoparticles leading to a chemical reaction is an intriguing alternative method conventional catalytic processes. While plasmon-driven photodissociation now well-known, detailed mechanism still lacking. In this study, using real-time time-dependent density functional tight binding (RT-TD-DFTB) theory with Ehrenfest dynamics, we have studied the for dissociation of molecular hydrogen (H2) on Au range sizes (up 84 atoms) and shapes. Our...

In this article, we propose a new two-dimensional ${\mathrm{CP}}_{3}$ material with distinguished properties from comprehensive first-principles calculations. It has excellent thermal, mechanical, and dynamical stabilities promise for experimental fabrication. The low cleavage energy ($0.57\phantom{\rule{4pt}{0ex}}\mathrm{J}/{\mathrm{m}}^{2}$) implies the plausibility of single-layer exfoliation bulk structure. Other than exfoliation, predict an alternative route to synthesize monolayer...

Colloidal CdSe nanocrystals are often stabilized by organic ligands. The choice of such ligands has tremendous detrimental effects on interparticle charge transfer (CT) dynamics in nanocrystalline thin-film devices. It is evident from the recent experiment that photoexcited hole migrates quantum dot (QD) to surface-passivating phenyl chalcogenol (PhEH; E = S, Se, Te) at different time scales. But backward electron–hole (e−h) recombination interface remained unexplored. A deep-level...

Abstract Recently, two‐dimensional organic–inorganic hybrid perovskites have attracted great attention for their outstanding performances in solar energy conversion devices. By using first principles calculations, we explored the structural, electronic and optical properties of recently synthesized (PEA) 2 PbI 4 SnI to understand photovoltaic these systems. Our study reveals that both are direct band gap semiconductors possess desirable absorption. We further extended our fluoro‐, chloro‐,...

We have investigated the structure, stability, and electronic properties of bare edge-hydrogenated tin sulfide nanoribbons (SnSNRs) using first-principles density functional theory calculation. In contrast with 2D sheet SnS, which is an indirect band-gap semiconductor, 1D SnSNRs are either metallic (in case zigzag (zz) edge termination) or direct/indirect semiconductors armchair (ac) in nature. The direct depending on width. low energies quite high mechanical strength, indicating their...

The porosity of a newly synthesized phosphorene antidot lattice (PAL) is promising for encapsulating the porphyrin molecule and thus shows versatile route to fabricate porphyrin/PAL nanocomposites. We herein explored photovoltaic performance tetraphenylporphyrin (TPP)/PAL composite system. Interestingly, TPP/PAL composites show type-II staggered band alignment where conduction resides on TPP valence PAL. However, driving force hole transfer PAL from very small (∼0.02 eV), implying faster...

Two-dimensional (2D) van der Waals heterostructures formed by stacking two different 2D materials have gained immense attention as they the potential to show interesting properties. Herein, we report detailed electronic structure of recently synthesized MoS2/SnS2 and MoSe2/SnS2 obtained through density functional calculations. Our study shows that heterostructure has a type-I band alignment with an indirect gap, while exhibits type-II direct gap. In heterobilayers, hole electron charge...

Half metallic vanadium nitride nanoribbons with intrinsic ferromagnetism and 100% spin filtering efficiency.

Using the density functional method, we demonstrate that edge-modified phosphorene antidot nanoflakes (PANFs) and their van der Waals heterojunctions are new entity for novel light–electricity conversion. We have herein studied H, OH, CN edge-passivated PANFs (PANF_H, PANF_OH, PANF_CN) of different lengths pore sizes. Our study reveals irrespective length size, PANF_OH PANF_CN show localized highest occupied molecular orbital lowest unoccupied charge densities in nanoscale. This localization...

Using the density functional method, we explore potentiality of recently synthesized CdX (X = Se, Te) QD/P3HT composites in solar energy conversion devices. Our study reveals that inorganic/organic hybrid CdXQD/P3HT nanocomposites with larger-size QDs exhibit type-II band alignment, suggesting an efficient charge separation upon photoexcitation. But for smaller-size QDs, show type-I alignment are devoid and thus not suitable cell applications. To remove this obstacle, focus on chemical...

Nonradiative electron-hole (e-h) recombination is the primary source of energy loss in photovoltaic cells and inevitably, it competes with charge transfer process, leading to poor device performance. Therefore, much attention has be paid for delaying such processes; increasing excitonic lifetime may a solution this. Using real-time, density functional tight-binding theory (DFTB) combined nonadiabatic molecular dynamics (NAMD) simulations, we demonstrate exciton relaxation phenomena different...

Designing the efficient inorganic/organic hybrid light harvesting systems through understanding of charge generation, separation, and recombination dynamics is an important pathway for improvement power conversion efficiency (PCE) photovoltaic cell. Using density functional method, we explored performance recently synthesized ZnX (X = S, Se, Te) QD/carbon nanotube (CNT) nanocomposites. Interestingly, QD/CNT nanocomposites exhibit type-II band alignment, where hole electron carriers are...

Designed azobenzene-based enediyne-amino acid C2-symmetric hybrids have been synthesized and the role of amino linker in stabilizing Z form has demonstrated; DNA-binding cleavage studies established higher reactivity Z-isomers.

By using the state-of-the-art theoretical method, we herein explore potentiality of covalently linked periodically-ordered 1D chain, 2D hexagonal and square ordered superstructures CdTe QDs in photovoltaics.