Issue 15, 2019

Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response

Abstract

Three series of compounds Li2F@B12P12, Li3O@B12P12 and Li4N@B12P12 are theoretically designed and investigated for their nonlinear optical response using density functional theory (DFT). Computational results reveal that isomers VIII and X are inorganic electrides whereas the others are excess electron systems. Interaction energies reveal that these systems are quite stable and superalkalis are chemisorbed on the nanocage. Doping of a B12P12 nanocage with superalkali brings a considerable increase in the first hyperpolarizability response of the system. The highest first hyperpolarizability (β0 = 3.48 × 105 a.u.) along with good ultraviolet transparency is observed for isomer III of Li2F@B12P12. Moreover, all three series of compounds are systemically studied for the effect of different superalkalis and different doping positions on the nonlinear optical response. This study will be advantageous for promoting the potential applications of the fullerene-like superalkali doped B12P12 nanostructures in new types of electronic nanodevices and high-performance nonlinear optical materials with good ultraviolet transparency.

Graphical abstract: Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response

Supplementary files

Article information

Article type
Paper
Submitted
14 Jan 2019
Accepted
06 Mar 2019
First published
11 Mar 2019

New J. Chem., 2019,43, 5727-5736

Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response

F. Ullah, N. Kosar, K. Ayub, M. A. Gilani and T. Mahmood, New J. Chem., 2019, 43, 5727 DOI: 10.1039/C9NJ00225A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements