Journal of Inorganic and Organometallic Polymers and Materials
Nonlinear optical materials possess high rank in fields of optics owing to their impacts, utiliza... more 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. These electrons contribute towards the formation of new HOMO, thus reducing HOMO-LUMO gaps. The reduced HOMO-LUMO gap ranges from 0.63eV to 3.69eV. The diffused excess electrons also come up with increased hyperpolarizability values of complexes i.e. up to 4.0×104au. TD-DFT calculations ...
Journal of Inorganic and Organometallic Polymers and Materials
Nonlinear optical materials possess high rank in fields of optics owing to their impacts, utiliza... more 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. These electrons contribute towards the formation of new HOMO, thus reducing HOMO-LUMO gaps. The reduced HOMO-LUMO gap ranges from 0.63eV to 3.69eV. The diffused excess electrons also come up with increased hyperpolarizability values of complexes i.e. up to 4.0×104au. TD-DFT calculations ...
Uploads
Papers by Rimsha Baloach