Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation

2021 ◽  
Vol 142 ◽  
pp. 107231
Author(s):  
Palwasha Khan ◽  
Tariq Mahmood ◽  
Khurshid Ayub ◽  
Sobia Tabassum ◽  
Mazhar Amjad Gilani
Keyword(s):  
Alkali Metal ◽  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Materials ◽  
Metal Substitution

scholarly journals A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability

2021 ◽  
Author(s):  
Rimsha Baloach ◽  
Khurshid Ayub ◽  
Tariq Mahmood ◽  
Anila Asif ◽  
Sobia Tabassum ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Thermodynamic Stability ◽  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Response ◽  
Nonlinear Optical Materials ◽  
Boron Phosphide ◽  
Metal Atoms ◽  
Metal Doped ◽  
Homo Lumo

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. 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 have been performed to examine crucial transition states and for UV-VIS analysis. IR and DOS spectra have been plotted to support our obtained results. Non covalent interaction (NCI) calculations along with quantum theory of the atoms in molecules (QTAIM) analysis were carried out to understand the bonding interactions between alkali metal atoms and B12P12 nanocage. All obtained results suggest bi-alkali metal doped nanocages as exceptionally stable materials with improved NLO response and superb candidates for their vast applications in optics.

Basic Studies of Nonlinear Optical Materials for Eye and Sensor Protection

2000 ◽  
Author(s):  
P. M. Tentzepis ◽  
P. Chen ◽  
I. V. Tomov ◽  
A. S. Dvornikov ◽  
D. A. Oulianov
Keyword(s):  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Materials ◽  
Basic Studies

Special Technology Area Review on Nonlinear Optical Materials

1995 ◽  
Author(s):  
Jr. MacCallum ◽  
Hartwick John M. ◽  
Thomas
Keyword(s):  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Materials ◽  
Technology Area

scholarly journals π-Conjugated Trigonal Planar [C(NH2)3]+ Cationic Group: A Superior Functional Unit for Ultraviolet Nonlinear Optical Materials

ACS Omega ◽  
2021 ◽  
Author(s):  
Yunxia Song ◽  
Min Luo ◽  
Donghong Lin ◽  
Chensheng Lin ◽  
Zujian Wang ◽  
...  
Keyword(s):  
Optical Materials ◽  
Nonlinear Optical ◽  
Functional Unit ◽  
Nonlinear Optical Materials ◽  
Cationic Group ◽  
Group A

A Powder Technique for the Evaluation of Nonlinear Optical Materials

1968 ◽  
Vol 39 (8) ◽  
pp. 3798-3813 ◽  
Author(s):  
S. K. Kurtz ◽  
T. T. Perry
Keyword(s):  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Materials
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