MXenes are two-dimensional (2D) transition metal carbides and nitrides, invariably metallic in pristine form. While spontaneous passivation of their reactive bare surfaces lends unprecedented functionalities, consequently a many-folds increase number possible functionalized MXene makes characterization difficult. Here, we study the electronic properties this vast class materials by accurately estimating band gaps using statistical learning. Using easily available MXene, namely, boiling...

MXene, a two-dimensional layer of transition metal carbides/nitrides, showed great promise for energy storage, sensing, and electronic applications. MXene are chemically exfoliated from the bulk MAX phase; however, mechanistic understanding exfoliation subsequent functionalization these technologically important materials is still lacking. Here, using density-functional theory we show that Ti3C2 proceeds via HF insertion through edges Ti3AlC2 phase. Spontaneous dissociation termination edge...

We report our first-principles results on point defects in $\mathrm{Ti}{\mathrm{O}}_{2}$ the rutile phase. Both oxygen vacancy and titanium interstitial are considered. The size effect of supercell has been examined localized state associated with turns out to be sensitive size. find that does not give rise a defect level within energy gap while creates $0.2\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ below conduction edge can related infrared absorption data. charge accumulation around is...

As opposed to the standard graphite anode used for lithium (Li) ion batteries (LIBs), a material sodium (Na) (NIBs) has not yet been reported. Black phosphorus is potentially very attractive as an NIBs, it layered structure similar but greater interlayer distance. In this work, we propose atomistic mechanism sodiation of black phosphorus, based on first-principles calculations. The maintained up composition Na0.25P, with one-dimensional (an intercalation process) occurring in spaces...

We report a density functional theory (DFT) study regarding the effects of atomic defects, such as vacancies and adatom adsorption, on electronic magnetic properties phosphorene (a two-dimensional monolayer black phosphorus). A monovacancy in creates an in-gap state band gap pristine induces moment, even though is nonmagnetic. In contrast, both planar staggered divacancies do not change phosphorene, although divacancy states gap. Our DFT calculations also show that adsorption nonmetallic...

We present a simple two-step method to fabricate dual-scale superhydrophobic surfaces by using replica molding of poly(dimethylsiloxane) (PDMS) micropillars, followed deposition thin, hard coating layer SiOx-incorporated diamond-like carbon (DLC). The resulting surface consists microscale PDMS pillars covered nanoscale wrinkles that are induced residual compressive stress the DLC and difference in elastic moduli between without any external stretching or thermal contraction on substrate....

Most naturally existing superhydrophobic surfaces have a dual roughness structure where the entire microtextured area is covered with nanoscale roughness. Despite numerous studies aiming to mimic biological surfaces, there lack of understanding role nanostructure covering surface. Here we measure and compare nonwetting behavior microscopically rough by changing coverage nanoroughness imposed on them. We test micropillars, nanopillars, partially (where micropillar tops are decorated...

Graphene with large surface area and robust structure has been proposed as a high storage capacity anode material for Li ion batteries. While the inertness of pristine graphene leads to better kinetics, poor adsorption clustering, significantly affecting performance battery. Here, we show role defects doping in achieving enhanced without compromising on diffusivity Li. Using first principles density functional theory (DFT) calculations, carry out comprehensive study diffusion kinetics over...

MoS 2 protected LiAl intermetallic compound Li metal anode exhibits a highly reversible migration for lithium batteries.

Interfacial polymerization (IP) provides a versatile platform for fabricating defect-free functional nanofilms various applications, including molecular separation, energy, electronics, and biomedical materials. Unfortunately, coupled with complex natural instability phenomena, the IP mechanism key parameters underlying structural evolution of nanofilms, especially in presence surfactants as an interface regulator, remain puzzling. Here, we interfacially assembled polymer nanofilm membranes...

Tetrahedral amorphous carbon (ta-C) films deposited by the filtered vacuum arc process have large compressive residual growth stresses that depend on atomic-bond structure. We observed G peak of Raman spectrum shifts to higher frequency 4.1±0.5 cm−1/GPa due stress. This value agrees well with calculated Raman-peak shift graphite plane applied By considering effect stress G-peak position, we also observe a similar dependence between position and structure in both ta-C hydrogenated (a-C:H)...

We investigate the effect of nitrogen and boron doping on Li diffusion through defected graphene using first principles based density functional theory. While a high energy barrier rules out possibility Li- pristine graphene, reduces with incorporation defects. Among most common defects in divacancy encounters lowest 1.34 eV. The doped defected-graphene sheets has been studied. N-doping monovacancy significantly. increasing number N atoms. On other hand, for divacancy, binds plane sheet, an...

When a drop is deposited on superhydrophilic micropillar array, the upper part of (referred to as bulk) collapses while bottom penetrates into gaps forming fringe film. Here we quantify early stage dynamics this process using combination experiment and theory. We show that circular front film spreads like t 1/2 , being time, when coupled bulk flow. However, found advance 1/3 through faceted zippering in absence bulk. then spreading entire footprint follows power law ( 1/4 ) different from...

Eye movements can be used as alternative inputs for human-computer interface (HCI) systems such virtual or augmented reality well new communication ways patients with locked-in syndrome. In this study, we developed a real-time electrooculogram (EOG)-based eye-writing recognition system, which users write predefined symbolic patterns their volitional eye movements. For the “eye-writing” recognition, proposed system first reconstructs eye-written traces from EOG waveforms in real-time; then,...

Lithiation, sodiation, and magnesiation of black phosphorus are clarified compared using first-principles calculations.

We propose the ReaxFF reactive force field as a simulation protocol for predicting evolution of solid-electrolyte interphase (SEI) components such gases (C2H4, CO, CO2, CH4, and C2H6), inorganic (Li2CO3, Li2O, LiF) organic (ROLi ROCO2Li: R = -CH3 or -C2H5) products that are generated by chemical reactions between anodes liquid electrolytes. was developed from ab initio results, molecular dynamics with realized prediction SEI formation under real experimental conditions reasonable...

Graphene exhibits great potential as a lubricant additive to enhance the antifriction capacity of moving mechanical components in synergism with amorphous carbon (a-C) solid lubricant. However, it is particularly challenging for experiments accurately examine friction dependence on physical nanostructure graphene and corresponding interfacial reactions because inevitable complexity structure fabricated experiments. Here, we address this puzzle regarding coeffect size content at a-C interface...