Birefringent materials play indispensable roles in modulating the polarization of light and are vital laser science technology. Currently, design birefringent operating deep-ultraviolet region (DUV, λ ≤200 nm) is still a great challenge. In this work, we developed new DUV crystal LiBO2 based on [BO2]∞ infinite chains Li-B-O system, which simultaneously achieves shortest UV cutoff edge (164 largest birefringence (≥0.168 at 266 among all reported borate-based materials. Single crystals with...

Understanding and exploring the functional modules (FMs) consisting of local atomic groups can promote development materials with performances. Oxygen-containing tetrahedral are popular in deep-ultraviolet (DUV) optical materials, but their weak anisotropy is adverse to birefringence. Here, fluorooxosulfate group proved as a new birefringence-enhanced FM for first time. The birefringence fluorooxosulfates be 4.8-15.5 times that sulfates same metal cations while maintaining DUV band gap....

Ultraviolet (UV) nonlinear optical (NLO) crystals which can produce short-wavelength lasers via a direct second harmonic generation (SHG) process are of great importance in modern laser technology. Currently, the exploration UV NLO borosulfates is nearly stagnant since non-phase matching (PM) property lies on small birefringence induced by intrinsically anisotropy tetrahedral groups. Herein, for first time, planar [BO3 ] units were introduced into leading to boron-rich borosulfate (NH4 )2 B4...

Exploration of nonlinear optical (NLO) crystals that are competent in generating short-wavelength ultraviolet (UV, λ ≤ 266 nm, and even deep-UV, 200 nm) coherent light output by direct second harmonic generation (SHG) remains a formidable challenge. Herein, four UV/deep-UV NLO crystals, M2B4SO10 (M = K, Rb, Cs) Rb3B11PO19F3, were successfully synthesized evolving the KBe2BO3F2 (KBBF) structure into mixed-anionic borosulfate fluoroborophosphate systems. They display functional [B4SO10]∞ or...

Exploring new nonlinear optical (NLO) crystals for the output of deep-ultraviolet (DUV) lasers via frequency conversion technique is great interest. Monofluorophosphate a chemical system exploring DUV NLO while difluorophosphate still lacking in research but attracting attention. Herein, proved as potential member materials based on high-throughtput crystal structure prediction combined with first-principles calculations. Our screening identified 34 structures APO2F2 and monofluorophosphate...

Nonlinear optical (NLO) crystals are crucial parts of the tuned laser, which can be used in laser processing, lithography, weapons, and other fields. Until now, major challenge for this field is how to design NLO with good performance, also commanding point researchers face. Structural a wonderful strategy exploring crystals. In paper, we summarized structure "removing center" by analyzing classical crystal KBe2BO3F2 Through guidance strategy, two Rb6Si10O23 Cs6Si10O23 having large second...

In this review, compounds involving the derivative of planar π-conjugated groups are classified and summarized based on their crystal structures accessible experimental calculated data, prospects above materials discussed.

The design of new birefringent materials is very significant owing to their indispensable role in modulating the polarization light and vital laser technology. Herein, by applying a large optical anisotropy-oriented construction induced synergy effect multiple anionic groups, promising carbonate-nitrate chloride, Na3Rb6(CO3)3(NO3)2Cl·(H2O)6, has been designed synthesized successfully solvent evaporation method single crystals centimeter size were obtained recrystallization aqueous solution....

Abstract The efficient experimental exploration of innovative nonlinear optical materials has long been a challenging task due to the vast chemical space and lack suitable theoretical prediction frameworks. Herein, novel design paradigm is proposed accelerate discovery with strong second harmonic generation intensity. This challenge addressed through several key technologies. 1) A high‐precision machine learning model on maximum dataset. 2) Descriptors information paves way systematically...

The design of new materials with special performances is still a great challenge, especially for the deep-ultraviolet nonlinear optical in which it difficult to balance large bandgaps and strong second harmonic generation responses due their inverse relationship. Cation variation not only influences whole structure frameworks but also directly participates formation electronic structures, both could lead uncontrollability properties designed materials. Here, novel approach, aiming at...

Borates provide an excellent platform for investigating the optical nonlinearity and linearity of crystals as photoelectric functional materials. In our work, borate derivatives with isolated [B3O3] six-membered rings structural features are preferred system due to their simple units properties. Herein, by utilizing target-oriented synthesis, a series derivatives, A2[B3O3F4(OH)] (A= NH4, Rb, Cs) (ABOFH), K2.3Cs0.7B3O3F6 (KCsBOF), Cs3[B3O3(OH)3]Cl3 (CsBOHCl), novel heteroanionic groups...

The zero-order waveplates, the essential materials in altering polarization state of optical waves, are significant polarimetry and laser industry. Restricted by birefringence absorption edge, few can have moderately small (Δn < 0.01) a deep-ultraviolet (DUV; λ 200 nm) transparency range. We used B3O3F6 unit for designing waveplate material, which is composed three BO2F2 tetrahedra interconnected corner sharing. Here we obtained new Cs3B3O3F6 compound with isolated high-temperature solution...

BaI₂O₅F₂and BaIO₂F₃have large birefringence of 0.174 and 0.133 at 1064 nm, respectively, which is owing to the rare [IO₃F]²⁻units with high anisotropic polarizability in orderly arranged [IO₂F₂]⁻units BaIO₂F₃.

Abstract Optical materials with non‐π‐conjugated units usually can exhibit large bandgaps, which are conducive to a wide ultraviolet (UV) transparency window. However, the relatively small structural anisotropy hinders application of these as nonlinear optical (NLO) and birefringent materials. Herein, universal strategy dissimilating is proposed enhance birefringence, optimize phase‐matching (PM) wavelength, maintain bandgap. The functionality series hetero‐anionic distinguished in terms...

The first example of borate in the Lu–B–O–F system was demonstrated, possessing a short cut-off edge near 190 nm and novel FBB [B 9 O 22 ].

The electronic stopping power of palladium (Pd) for protons is investigated based on time-dependent density functional theory combined with Ehrenfest molecular dynamics simulations. Pd explicitly considering inner electrons calculated and the excitation mechanism revealed. velocity proportionality low-energy reproduced. Our study verified that electron contributes significantly to in high energy range, which strongly dependent impact parameter. obtained from off-channeling geometry...

The electronic stopping power of protons and He ions traveling along the channeling off-channeling trajectories in indium is reported based on time-dependent density functional theory combined with Ehrenfest molecular dynamics simulations. We provided an intuitive description for a wide range ion energies, revealed microcosmic excitation mechanism semicore $4d$ electrons In. velocity-proportional kink velocity which due to $4d$-electron are reproduced low-energy regime. Because $5s5p$...

The electronic stopping power of protons traveling along the channeling and off-channeling trajectories in platinum (Pt) is reported based on time-dependent density functional theory calculations for electrons combined with Ehrenfest molecular dynamics simulations ions real time space. We provided an intuitive description a wide range ion energies, revealed excitation mechanism inner $4f$ Pt. comparison calculation results experimental data showed that conduction are sufficient to describe...

The first fluorooxophosphorsulfate with mixed-anion building units [S₂O₇]²⁻and [PO₂F₂]⁻was synthesized. introduction of an F atom into phosphate–sulfate improved the polarization anisotropy and increased birefringence.