The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic structures, and hydrogen storage performance of pristine β12-borophene/H₂ and Li-β12-borophene/H₂ systems are discussed in detail. The results sho...

Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide range of applications. Borophene is the boron atom analogue of graphene. Borophene exhibits various structural polymorphs all of which are metallic. In this work, we employed first-principles density functional theory calculations to investigate the mechanical properties of five di...

While most existing theoretical studies on the borophene are based on first-principles calculations, the present work presents molecular dynamics simulations for the lattice dynamical and mechanical properties in borophene. The obtained mechanical quantities are in good agreement with previous first-principles calculations. The key ingredients for these molecular dynamics simulations are the tw...

Two-dimensional boron sheets (that is, borophene) have recently been realized experimentally and found to have promising electronic properties. Because electronic devices and systems require the integration of multiple materials with well-defined interfaces, it is of high interest to identify chemical methods for forming atomically abrupt heterostructures between borophene and electronically di...

Borophene is a monolayer materials made of boron. A perfect planar boropehene called β12 borophene has Dirac cones and they are well reproduced by a tight-binding model according to recent experimental and first-principles calculation results. We explicitly derive a Dirac theory for them. Dirac cones are gapless when the inversion symmetry exists, while they are gapped when it is broken. In add...

We studied the application of borophene for the rechargeable ion

The phonon transport property is a foundation of understanding a material and predicting the potential application in mirco/nano devices. In this paper, the thermal transport property of borophene is investigated by combining first-principle calculations and phonon Boltzmann transport equation. At room temperature, the lattice thermal conductivity of borophene is found to be about 14.34 W/mK (e...

The research of two-dimensional (2D) materials with atomic-scale thicknesses and unique optical properties has become a frontier in photonics electronics. Borophene, newly reported 2D material provides novel building block for nanoscale devices. We present simple borophene-based absorption structure to boost the light-borophene interaction via critical coupling visible wavelengths. proposed con...

At the atomic-cluster scale, pure boron is markedly similar to carbon, forming simple planar molecules and cage-like fullerenes. Theoretical studies predict that two-dimensional (2D) boron sheets will adopt an atomic configuration similar to that of boron atomic clusters. We synthesized atomically thin, crystalline 2D boron sheets (i.e., borophene) on silver surfaces under ultrahigh-vacuum cond...

Lithium (Li) dopants have garnered attention as a means to enhance hydrogen (H 2 ) binding energies and capacities in 2D boron-based materials. However, it is unclear if how these affect H dissociation chemisorption. Using density functional theory (DFT) nudged elastic band (NEB) calculations, reaction pathways for on borophene-hydride striped-borophene are investigated the presence of Li dopan...