Excellent Infrared Nonlinear Optical Crystals BaMO(IO3)5 (M = V, Ta) Predicted by First Principle Calculations

Abstract

Two nonlinear optical crystals, BaVO(IO3)5 and BaTaO(IO3)5, are designed by substituting Nb with V and Ta, respectively, in BaNbO(IO3)5, which is itself a recently synthesized infrared nonlinear optical (NLO) material. The designs of BaVO(IO3)5 and BaTaO(IO3)5 from BaNbO(IO3)5 are based on the following motivation: BaVO(IO3)5 should have a larger second-harmonic generation (SHG) coefficient than BaNbO(IO3)5, as V will result in a stronger second-order Jahn-Teller effect than Nb due to its smaller ion radius; at the same time, BaTaO(IO3)5 should have a larger laser-damage threshold, due to the fact that Ta has a smaller electronegativity leading to a greater band-gap. Established on reliable first-principle calculations, it is demonstrated that BaVO(IO3)5 has a much larger SHG coefficient than BaNbO(IO3)5 (23.42 × 10−9 vs. 18.66 × 10−9 esu); and BaTaO(IO3)5 has a significantly greater band-gap than BaNbO(IO3)5 (4.20 vs. 3.55 eV). Meanwhile, the absorption spectra and birefringences of both BaVO(IO3)5 and BaTaO(IO3)5 are acceptable for practice, suggesting that these two crystals can both be expected to be excellent infrared NLO materials.

Non-linear optical properties, Quantum Chemical Calculations, Hirschfeld Surface, Molecular Docking Study on Anticancer Activity, NCI and ELF of α-P 4 S 4 a cage phosphorus-sulphorus

“…The α-P 4 S 4 crystal has a monoclinic structure with space group C2/c, a = 9.771(8), b = 9.047 (7), c = 8.746(6)A°, β = 102.67(6)°, and z = 4(Fig. 1).…”

“…It maintains a dominant position inside the nonlinear optics (NLO) eld due to qualities such as high sensitivity, extensive NLO capabilities, and extraordinary laser-induced damage thresholds. However, the biggest number of organic NLO compounds lack mechanical and thermal e ciency, exposing them to failure [7][8][9]. In light of these challenges, inorganic materials were created due to their enormous nonlinearity, high laser damage threshold, and outstanding thermal and mechanical stability [10][11][12][13][14][15].…”

A three orders of magnitude increase in nonlinear optical response by external electric field on Cryptand[2.2.2] (C222) based alkaline earthides

“…In this regard, numerous approaches have been proposed for not just designing new NLO substances but to improve already proposed materials' nonlinear optical responses. These approaches include diradical character [ 15 , 16 ], donor-π-acceptor systems [ 17 ], the anionic group theory [ 18 , 19 ], synthesis of octupolar molecules [ 20 ], systems with excess electrons [ [21] , [22] , [23] , [24] , [25] , [26] , [27] , [28] ] etc. Li et al, in 2004 studied the compounds containing excess electrons showing remarkable NLO response [ 29 , 30 ].…”

Evidence of reaction intermediates in microwave-assisted synthesis of SHG active α-La(IO3)3nanocrystals

“…13 , trivalent metal iodates M(IO 3 ) 3 (M = Fe, Ga, La, etc. ), 10,14 bimetallic compounds such as AgM(IO 3 ) 4 , 15,16 BaVO(IO 3 ) 5 , 17 and other compounds such as BiO(IO 3 ). 11 Most of these compounds can be obtained by dissolution/recrystallization or under mild hydrothermal conditions (T < 300°C).…”