Monolayer boron‐arsenide as a perfect anode for alkali‐based batteries with large storage capacities and fast mobilities

Abstract

We investigate, by means of first-principles density functional theory (DFT) calculation, the possibility of using hexagonal boron-arsenide (h-BAs) as an anode material for alkali-based batteries. We show that the adsorption strength of alkali atoms (Li, Na, and K) on h-BAs in comparison with graphene and other related materials changes a little as a function of alkali atom concentration. When the separation between alkali atoms and h-BAs is less than the critical distance of~5 Å, the adsorption energy abruptly increases showing fast adsorption without an energy barrier. Furthermore, the low energy barriers of 0.322, 0.187, and 0.0.095 eV for Li, Na, and K, respectively, ensure the fast ionic diffusivities for all the three alkali atoms. Additionally, the addition of these alkali atoms transforms the electronic properties of h-BAs from semiconducting to metallic, resulting in improved electronic conductivities. Most interestingly, the excellent storage capacities of h-BAs (~626 mAh/g) for alkali atoms make it a material of similar caliber to that of other popular anode materials. Finally, the average open circuit voltages are calculated and found to be in the desired range. In short, h-BAs possess every quality that is crucial for an anode material and thus it is interesting to see h-BAs in alkali-based battery technologies. K E Y W O R D Salkali-based batteries, DFT, h-BAs, OCVs, storage capacities

Investigation of effects of interlayer interaction and biaxial strain on the phonon dispersion and dielectric response of hexagonal boron arsenide

“…The optimized geometric structure of BAs monolayer is similar to graphene where alternating B and As atoms replace carbon atoms in the hexagonal lattice with a space group of P-6m2. The relaxed lattice parameters of BAs are a = b = 3.39 Å with B–As bond length of 1.95 Å and bond angle of 120° which coincide with previous results 19 , 23 , 41 , 60 , 61 .…”

Electronic and optical characteristics of phosphorus-doped two-dimensional hexagonal boron arsenide: the effects of doping concentration and mechanical strain

“…Among the spectrum of 2D materials, standout examples include graphene, transition metal dichalcogenides (MX 2 where M: Mo, Nb, W, Ta and X: S, Se, Te), hexagonal boron nitride, and hexagonal boron arsenide (h-BAs) each exhibiting distinctive properties due to their ultrathin structures [10][11][12][13][14]. Graphene exhibits exceptional mechanical strength, unparalleled electrical conductivity, and remarkable flexibility, making it highly versatile for applications spanning electronics and materials science [15,16].…”