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SnSe₂ monolayer is a promising Na host material : a DFT study
Publikationstyp
Journal Article
Date Issued
2021-12-01
Sprache
English
Author(s)
Volume
136
Article Number
106175
Citation
Materials Science in Semiconductor Processing 136: 106175 (2021)
Publisher DOI
Scopus ID
Publisher
Elsevier
Na ion batteries (SIBs) have attained tremendous consideration due to their environmental friendliness, natural abundance and low costs. In this study, the electronic and electrochemical characteristics of SnSe₂ monolayer for SIBs are investigated by using first principle calculations. The electronic structure of 2D SnSe₂ exhibit semiconducting character with band gap of 0.85 eV and 1.4 eV by using PBE-GGA and HSE06 schemes, respectively. Our computation revealed that Na adsorbed SnSe₂ system demonstrate metallic characteristics. With rise of Na loading, the electronic conductivity of the host materials upsurges. An average open circuit voltage (OCV) of 0.662 V is perceived with Na storage capacity of 387 mAhg−1. This capacity is greater than the commercial anode materials (i.e. graphite has storage capacity of 372 mAhg−1 and 273 mAhg−1 for LIBs and KIBs, respectively). Furthermore, a significantly low activation energy (104 meV) for Na diffusion on the SnSe₂ monolayer surface is obtained. Hence, these outcomes suggest that SnSe2 monolayer is a potential applicant for SIBs.
Subjects
Adsorption
Anode
Density functional theory
Diffusion
SIBs
DDC Class
540: Chemistry
620: Engineering