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Two-stage evolution from phosphate to sulfate of new KTP-type family members as UV nonlinear optical materials through chemical cosubstitution-oriented design.
Dalton Transactions ( IF 3.5 ) Pub Date : 2020-04-28 , DOI: 10.1039/d0dt00846j Fangfang He 1 , Yuwei Ge 1 , Xiaoyu Zhao 2 , Jing He 1 , Ling Huang 1 , Daojiang Gao 1 , Jian Bi 1 , Xin Wang 2 , Guohong Zou 2
Dalton Transactions ( IF 3.5 ) Pub Date : 2020-04-28 , DOI: 10.1039/d0dt00846j Fangfang He 1 , Yuwei Ge 1 , Xiaoyu Zhao 2 , Jing He 1 , Ling Huang 1 , Daojiang Gao 1 , Jian Bi 1 , Xin Wang 2 , Guohong Zou 2
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KTiOPO4 (KTP) is a classic commercial nonlinear optical (NLO) crystal, but its narrow bandgap (3.52 eV) prevents its practical application in the ultraviolet (UV) region. Many trials to widen the narrow bandgap of KTP have failed in the past few decades. A chemical cosubstitution strategy was implemented to design new members of the KTP-type family as potential UV NLO materials. First, a novel centrosymmetric KTP-type compound NH4SbFPO4·H2O with a sharply enlarged bandgap (5.01 eV) was obtained through three-site aliovalent substitution. Second, the noncentrosymmetric NH4SbF2SO4 was synthesized by the introduction of more F- anions to destroy the crystal symmetry and SO42- to replace PO43- for balancing the charge in NH4SbFPO4·H2O, which realized the transformation from a visible phosphate system to solar blind UV sulfate system for KTP-type family NLO materials. The preliminary experimental results indicated that NH4SbF2SO4 is a promising solar blind UV NLO material. The first-principles calculations revealed that the sharply enlarged bandgap resulted from the substitution of the transition metal cations with the main group metal cations and the introduction of F- anions with high electronegativity.
中文翻译：
通过面向化学共取代的设计，将新的KTP型家族成员从磷酸盐到硫酸盐的两个阶段演化为UV非线性光学材料。
KTiOPO4（KTP）是一种经典的商用非线性光学（NLO）晶体，但其窄带隙（3.52 eV）使其无法在紫外线（UV）区域中实际应用。在过去的几十年中，许多扩大KTP窄带差距的试验都以失败告终。实施了化学共取代策略，以将KTP型家族的新成员设计为潜在的UV NLO材料。首先，通过三位异价取代获得了带隙急剧增加（5.01 eV）的新型中心对称KTP型化合物NH4SbFPO4·H2O。其次，通过引入更多的F-阴离子来破坏晶体对称性，并引入SO42-代替PO43-来平衡NH4SbFPO4·H2O中的电荷，从而合成了非中心对称的NH4SbF2SO4，实现了KTP型家族NLO材料从可见磷酸盐系统到日光紫外线硫酸盐系统的转变。初步实验结果表明，NH4SbF2SO4是一种很有前途的日光紫外线NLO材料。第一性原理计算表明，带隙的急剧增大是由于过渡金属阳离子被主族金属阳离子取代以及引入具有高电负性的F-阴离子引起的。
更新日期：2020-03-26
中文翻译：
通过面向化学共取代的设计，将新的KTP型家族成员从磷酸盐到硫酸盐的两个阶段演化为UV非线性光学材料。
KTiOPO4（KTP）是一种经典的商用非线性光学（NLO）晶体，但其窄带隙（3.52 eV）使其无法在紫外线（UV）区域中实际应用。在过去的几十年中，许多扩大KTP窄带差距的试验都以失败告终。实施了化学共取代策略，以将KTP型家族的新成员设计为潜在的UV NLO材料。首先，通过三位异价取代获得了带隙急剧增加（5.01 eV）的新型中心对称KTP型化合物NH4SbFPO4·H2O。其次，通过引入更多的F-阴离子来破坏晶体对称性，并引入SO42-代替PO43-来平衡NH4SbFPO4·H2O中的电荷，从而合成了非中心对称的NH4SbF2SO4，实现了KTP型家族NLO材料从可见磷酸盐系统到日光紫外线硫酸盐系统的转变。初步实验结果表明，NH4SbF2SO4是一种很有前途的日光紫外线NLO材料。第一性原理计算表明，带隙的急剧增大是由于过渡金属阳离子被主族金属阳离子取代以及引入具有高电负性的F-阴离子引起的。
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