title: How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene.
abstract: How do lithium atoms affect the first hyperpolarizability (β0) of boron-nitrogen (BN) edge-doped graphene. In this work, using pentacene as graphene model, Lin@BN-1 edge-doped pentacene and Lin@BN-2 edge-doped pentacene (n = 1, 5) were designed to study this problem. First, two models (BN-1 edge-doped pentacene, and BN-2 edge-doped pentacene ) were formed by doping the BN into the pentacene with different order, and then Li@BN-1 edge-doped pentacene and Li@ BN-2 edge-doped pentacene were obtained by substituting the H atom in BN edge-doped pentacene with a Li atom. The results show that the first hyperpolarizabilities of BN-1 edge-doped pentacene and Li@BN-1 edge-doped pentacene were 4059 a.u. and 6249 a.u., respectively; the first hyperpolarizabilities of BN-2 edge-doped pentacene and Li@BN-2 edge-doped pentacene were 2491 a.u. and 4265 a.u., respectively. The results indicate that the effect of Li substitution is to greatly increase the β0 value. To further enhance the first hyperpolarizability, Li5@ BN-1 edge-doped pentacene and Li5@BN-2 edge-doped pentacene were designed, and were found to exhibit considerably larger first hyperpolarizabilities (β0) (12,112 a.u. and 7921a.u., respectively). This work may inspire further study of the nonlinear properties of BN edge-doped graphene.
authors.affiliation: College of Mathematics and Physics, Fujian University of Technology, Fuzhou, Fujian, 350118, People's Republic of China. yaodong909@163.com.
authors.forename: Yao-Dong
authors.initials: YD
authors.lastname: Song
authors.affiliation: Key Laboratory of Optoelectronic Materials Chemistry and Physics, Chinese Academy of Sciences, Fujian Institute of Research on the Structure of Matter, Fuzhou, Fujian, 350002, People's Republic of China. liming_wu@fjirsm.ac.cn.
authors.forename: Li-Ming
authors.initials: LM
authors.lastname: Wu
authors.affiliation: College of Mathematics and Physics, Fujian University of Technology, Fuzhou, Fujian, 350118, People's Republic of China.
authors.forename: Qiao-Ling
authors.initials: QL
authors.lastname: Chen
authors.affiliation: College of Mathematics and Physics, Fujian University of Technology, Fuzhou, Fujian, 350118, People's Republic of China.
authors.forename: Fa-Kun
authors.initials: FK
authors.lastname: Liu
authors.affiliation: College of Mathematics and Physics, Fujian University of Technology, Fuzhou, Fujian, 350118, People's Republic of China.
authors.forename: Xiao-Wen
authors.initials: XW
authors.lastname: Tang
keywords: BN edge-doped graphene; Excess electron; First hyperpolarizability