title: A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si12C12nanostructure.
abstract: In this work, we designed a series of superalkali-doped Si12C12nanocage M3O@Si12C12(M = Li, Na, K) with donor-acceptor framework. Density functional theory calculations demonstrated that the HOMO-LUMO gap of the complexes conspicuously narrowed with increase of atomic number of the alkali metal, the value decreased from 5.452 eV of pure Si12C12nanocage to 3.750, 2.984, and 2.634 eV of Li3O@Si12C12, Na3O@Si12C12, and K3O@Si12C12, respectively. This finding shows that the pristine Si12C12cluster could be transformed to n-type semiconductor by introduction of the superalkali M3O. We also showed that the superalkali doping remarkably enhanced the first hyperpolarizability of Si12C12. Among the studied systems, K3O@Si12C12not only has the narrowest gap but also has the strongest nonlinear optical (NLO) properties, its first hyperpolarizability reached as high as 21695 a.u. The striking results presented in this work will be beneficial for potential applications of the Si12C12-based nanostructure in the electronic nanodevices and high-performance NLO materials. © 2017 Wiley Periodicals, Inc.
authors.affiliation: Xingping road, Mudanjiang, Heilongjiang province, 157011, People's Republic of China.
authors.forename: Zhifeng
authors.initials: Z
authors.lastname: Lin
authors.affiliation: Beijing Kein Research Center for Natural Sciences, Beijing, 100022, People's Republic of China.
authors.forename: Tian
authors.identifier: 0000-0002-1822-1229
authors.initials: T
authors.lastname: Lu
authors.affiliation: Department of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, People's Republic of China.
authors.forename: Xun-Lei
authors.initials: XL
authors.lastname: Ding
keywords: cluster; hyperpolarizability; nonlinear optical; semiconductor; superalkali