A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability Rimsha Baloach University of Education Khurshid Ayub University of Education Tariq Mahmood University of Education Anila Asif University of Education Sobia Tabassum University of Education Mazhar Amjad Gilani (
[email protected] ) University of Education Original Research Full Papers Keywords: Boron phosphide (B12P12), Bi-alkali metal doping, Nonlinear optical response (NLO), Density functional theory Posted Date: February 11th, 2021 DOI: https://doi.org/10.21203/rs.3.rs-207373/v1 License: This work is licensed under a Creative Commons Attribution 4.0 International License. Read Full License Version of Record: A version of this preprint was published at Journal of Inorganic and Organometallic Polymers and Materials on April 16th, 2021. See the published version at https://doi.org/10.1007/s10904-021-02000-6. A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability ABSTRACT: Nonlinear optical materials possess high rank in fields of optics owing to their impacts, utilization and extended applications in industrial sector. Therefore, design of molecular systems with high nonlinear optical response along with high thermodynamic stability is a dire need of this era. Hence, the present study involves investigation of bi-alkali metal doped boron phosphide nanocages M2@B12P12 (M=Li, Na, K) in search of stable nonlinear optical materials. The investigation includes execution of geometrical and opto-electronic properties of complexes by means of density functional theory (DFT) computations. Bi-doped alkali metal atoms introduce excess of electrons in the host B12P12 nanocage.