title: Enhancement of second-order nonlinear optical response in boron nitride nanocone: Li-doped effect.
abstract: The unusual properties of Li-doped boron nitride nanomaterials have been paid further attention due to their wide applications in many promising fields. Here, density functional theory (DFT) calculations have been carried out to investigate the second-order nonlinear optical (NLO) properties of boron nitride nanocone (BNNC) and its Li-doped BNNC derivatives. The natural bond orbital charge, electron location function, localized orbital locator and frontier molecular orbital analysis offer further insights into the electron density of the Li-doped BNNC derivatives. The electron density is effectively bounded by the Li atom and its neighboring B atoms. The Li-doped BNNC molecules exhibit large static first hyperpolarizabilities (β(tot)) up to 1.19×10³ a.u. for Li@2N-BNNC, 5.05×10³ a.u. for Li@2B-BNNC, and 1.08×10³ a.u. for Li@BN-BNNC, which are significantly larger than that of the non-doped BNNC (1.07×10² a.u.). The further investigations show that there are clearly dependencies of the first hyperpolarizabilities on the transition energies and oscillator strengths. Moreover, time-dependent DFT results show that the charge transfer from BNNC to Li atom becomes more pronounced as doping the Li atom to BNNC. It is also found that the frequency-dependent effect on the first hyperpolarizabilities is weak, which may be beneficial to experimentalists for designing Li-doped BNNC molecules with large NLO responses.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China.
authors.forename: Wen-Yong
authors.initials: WY
authors.lastname: Wang
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China.
authors.forename: Na-Na
authors.initials: NN
authors.lastname: Ma
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China.
authors.forename: Cun-Huan
authors.initials: CH
authors.lastname: Wang
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China.
authors.forename: Meng-Ying
authors.initials: MY
authors.lastname: Zhang
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China.
authors.forename: Shi-Ling
authors.initials: SL
authors.lastname: Sun
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China. Electronic address: qiuyq466@nenu.edu.cn.
authors.forename: Yong-Qing
authors.initials: YQ
authors.lastname: Qiu
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry; D008094:Lithium / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D001896:Boron Compounds; D056831:Coordination Complexes; C017282:boron nitride; D008094:Lithium
keywords: DFT; Electronic structure; First hyperpolarizability; Li-doped nanomaterial; frequency dependent