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Electrochemical energy storage has been at the center of interest over the past years due to the ever-faster technological development and the need for high-capacity batteries with high voltages and energy densities. Alkali batteries show the greatest potential for improving current characteristics, and this work examines several hexagonal boron nitride configurations as electrodes for ion batteries. First-principles calculations based on density functional theory have been used to study structural, electronic, and electrochemical properties of a graphenelike hexagonal boron nitride (h-BN) monolayer for various point defects. The maximum theoretical capacities for alkali earth metal ions adsorbed on the h-B9N8 monolayer are 762.264, 571.698, and 127.044 mAh/g, and average electrode potentials are 0.188, 0.009, and 5.735 V for the adsorption of Li+, Na+, and K+, respectively. Studied structures have been explored for the use as anode materials to hold alkali metal ions, namely, Li+, K+, and Na+, and we have found that for some cases, the alkali metal–h-BN structure shows metallic character, which leads to good electrical conductivity, without the change of structural geometry. Our results show that studied materials have characteristics suitable for the electrode-based ion batteries.

We report the first time that metallic homostructure of aluminene (Al) and antimonene (Sb) materials are the promising materials for the electric charge storage as a nanocapacitors. In this work, we have proposed two various phases of capacitor, namely, hexagonal (H) and trigonal (T) phases. Here, we have investigated the electronic properties, visualization of molecular orbitals, van der Waals (vdW) energy between layers, and supercapacitance properties, such as dipole moment (P), charge stored (Q s), energy stored (E s), and capacitance (C). It is found that the Sb bilayer has higher capacitance values than Al bilayer. Instead of that, we have also focused on the various pristine homobilayer of boron (B), carbon (C), silicon (Si), phosphorus (P), gallium (Ga), germanium (Ge), arsenic (As), and indium (In) and heterobilayers of pristine C and Al, pristine C and Sb, pristine C and Si, pristine C and Sn, pristine C and As, and pristine P and Si for H and T phases, respectively, and results are compared with Al and Sb. Our investigated energy storage, charge, and capacitance values are in better agreement with the previously reported works. The capacitance value increased accordingly to the external electric field and behave as an ideal nanocapacitor. The results suggest that Al- and Sb-homobilayer could be flexible method for building nanoscale capacitors and nanocircuits.

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BeP2 monolayer is a promising material for the novel IR optical device.

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