Abstract
We theoretically designed a novel two-dimensional (2D) donor-acceptor heterostructure, hydrogenated borophene (HB)/blue phosphorene (BP), with a very short interlayer distance (2.38 Å). The molecular dynamics simulations indicate that the HB/BP heterostructure exhibits the high dynamic stability. Besides, we also explored the possibility of using HB/BP heterostructure as a potential anode for Li/Na-ion batteries (LIBs/NIBs) by performing density functional theory. Our results indicate that the HB/BP heterostructure has large adsorption energies (2.61 eV for Li and 2.17 eV for Na), low diffusion barriers (0.11 eV for Li and 0.10 eV for Na) and high storage capacities (1520 mAh/g for Li and 719 mAh/g for Na). Moreover, when the storage capacity reaches the maximum, the interlayer distances of the HB/BP heterostructure can shrink to about 2.27 Å, which can buffer the anode volume change during charging/discharging of the battery. These excellent characteristics show that HB/BP heterostructure can be a new choice as anode material for LIBs/NIBs.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.