title: SiS nanosheets as a promising anode material for Li-ion batteries: a computational study.
abstract: Recently, a two-dimensional Pma2-SiS monolayer has been predicted to show promising electronic properties [Nano Lett., 2015, 16, 1110]. However, it is suggested that Pma2-SiS is not suitable as an anode for Li-ion batteries [J. Power Sources, 2016, 331, 391]. By employing density functional theory calculations, we find that an ultrahigh theoretical specific capacity of 893.4 mA h g-1can be achieved in Pma2-SiS due to the strong bonding between Li and the S atoms released from Si-S bond breakage. Additionally, the low barrier of Li-diffusion (0.08 eV) along the Si-Si bond direction and the moderate average voltage (1.12 V) of the Li intercalation suggest that Pma2-SiS is promising as an anode material for Li-ion battery applications.
authors.affiliation: School of Mechanical Engineering, Chengdu University, Chengdu, 610106, Sichuan, China.
authors.forename: Qingquan
authors.initials: Q
authors.lastname: Kong
authors.affiliation: School of Mechanical Engineering, Chengdu University, Chengdu, 610106, Sichuan, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Feng
authors.affiliation: School of Mechanical Engineering, Chengdu University, Chengdu, 610106, Sichuan, China.
authors.forename: Qingyuan
authors.initials: Q
authors.lastname: Wang
authors.affiliation: Superconductivity and New Energy R&D Center, Southwest Jiaotong University, Chengdu, 610031 Sichuan, China. ganly@swjtu.edu.cn.
authors.forename: Li-Yong
authors.identifier: http://orcid.org/0000-0002-1879-1918
authors.initials: LY
authors.lastname: Gan
authors.affiliation: School of Mechanical Engineering, Chengdu University, Chengdu, 610106, Sichuan, China and Department of Chemistry and Biotechnology, Faculty of Science, Engineering & Technology, Swinburne University of Technology, Hawthorn, VIC 3122, Australia. chenghuasun@swin.edu.au.
authors.forename: Chenghua
authors.identifier: http://orcid.org/0000-0001-7654-669X
authors.initials: C
authors.lastname: Sun