title: Adsorption and diffusion of lithium in a graphene/blue-phosphorus heterostructure and the effect of an external electric field.
abstract: The adsorption and diffusion behaviors of lithium (Li) in a graphene/blue-phosphorus (G/BP) heterostructure have been investigated using a first principles method based on density functional theory (DFT). The effect of an external electric field on the adsorption and diffusion behaviors has also been investigated. The results show that the adsorption energy of Li on the graphene side of the G/BP heterostructure is higher than that on monolayer graphene, and Li adsorption on the BP side of the G/BP/Li system is slightly stronger than that on monolayer BP (BP/Li). The adsorption energy of Li reaches 2.47 eV, however, the energy barriers of Li diffusion decrease in the interlayer of the G/BP heterostructure. The results mentioned above suggest that the rate performance of the G/BP heterostructure is better than that of monolayer graphene. Furthermore, the adsorption energies of Li atoms in the three different most stable sites, i.e., HG, TPand H1sites, increase by about 0.49 eV, 0.26 eV, and 0.13 eV, respectively, as the electric field intensity reaches 0.6 V Å-1. The diffusion energy barrier is significantly decreased by an external electric field. It is demonstrated that the external electric field can not only enhance the adsorption but can also modulate the diffusion barriers of Li atoms in the G/BP heterostructure.
authors.affiliation: School of Intelligent Manufacturing, Sichuan University of Arts and Science, Dazhou, 635000, China. fankm128@163.com wsywsy1968@163.com.
authors.forename: Kaimin
authors.identifier: http://orcid.org/0000-0002-5794-5975
authors.initials: K
authors.lastname: Fan
authors.affiliation: School of Chemistry and Chemical Engineering, Sichuan University of Arts and Science, Dazhou, 635000, China.
authors.forename: Jing
authors.initials: J
authors.lastname: Tang
authors.affiliation: School of Intelligent Manufacturing, Sichuan University of Arts and Science, Dazhou, 635000, China. fankm128@163.com wsywsy1968@163.com.
authors.forename: Shiyun
authors.initials: S
authors.lastname: Wu
authors.affiliation: School of Intelligent Manufacturing, Sichuan University of Arts and Science, Dazhou, 635000, China. fankm128@163.com wsywsy1968@163.com.
authors.forename: Chengfu
authors.initials: C
authors.lastname: Yang
authors.affiliation: School of Intelligent Manufacturing, Sichuan University of Arts and Science, Dazhou, 635000, China. fankm128@163.com wsywsy1968@163.com.
authors.forename: Jiabo
authors.initials: J
authors.lastname: Hao