Abstract
The recently discovered 2 dimensional form of antimony can be of sufficient interest in lithium/sodium ion batteries (LIB/NIB) owing to its successful experimental isolation into free standing flakes, good electrical properties and excellent stability. In this work we report ab-initio studies on the Lithium (Li) and Sodium (Na) atom adsorption properties of free standing monolayer antimonene (Sb) sheet. With generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE) exchange correlation, inclusive of van der Waals correction by Grimme's DFT-D2 method, we evaluate the lithiation/sodiation mechanisms of the buckled honeycomb structure of monolayer Sb. Our calculations show 2D Sb as a promising candidate for anode material in NIB with specific capacity of 320 mAh g−1, open circuit voltage of upto 1.22 V and small diffusion barrier of 0.114 eV. The high capacity and good Na diffusion properties also hold promise for Na-air batteries and supercapacitors.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
