%0 Generic %A Yang, Guangsai %A Gong, Pifu %A Lin, Zheshuai %A Ye, Ning %D 2016 %T AZn2BO3X2(A = K, Rb, NH4; X = Cl, Br): New Members of KBBF Family Exhibiting Large SHG Response and the Enhancement of Layer Interaction by Modified Structures %U https://acs.figshare.com/articles/dataset/AZn_sub_2_sub_BO_sub_3_sub_X_sub_2_sub_A_K_Rb_NH_sub_4_sub_X_Cl_Br_New_Members_of_KBBF_Family_Exhibiting_Large_SHG_Response_and_the_Enhancement_of_Layer_Interaction_by_Modified_Structures/4312346 %R 10.1021/acs.chemmater.6b04272.s003 %2 https://ndownloader.figshare.com/files/7032677 %K results show %K AZn 2 BO 3 X 2 exhibits %K NLO %K Zn 2 BO 3 X 2 %K SHG %K UV %K Zn 2 BO 3 Cl 2 %K ZnO 3 X %K BeO 3 F %K NH 4 %K KBe 2 BO 3 F 2 %K KBBF Family Exhibiting %K powder second-harmonic generation %K AZn 2 BO 3 X 2 %K NH 4 Zn 2 BO 3 Cl 2 crystal exhibits %X A new category of five KBBF-analogy nonlinear optical (NLO) materials, AZn2BO3X2 (A = K, Rb, NH4; X = Cl, Br), are developed by the tetrahedron substitution of BeO3F for ZnO3X from KBe2BO3F2 (KBBF). They preserve the structural merits of KBBF, consisting of the infinite planar [Zn2BO3X2] layers. Optical measurements on this series of NLO crystals reveal that they are phase-matchable in the visible and UV region with powder second-harmonic generation (SHG) responses being more than twice that of isostructural KBBF. First-principles calculations and atom-cutting analysis were carried out to demonstrate that enhanced SHG response originates from the cooperative effect of coparallel [BO3] triangles and distorted ZnO3Cl/Br tetrahedra. The theoretical calculations and experimental results show that AZn2BO3X2 exhibits a less-developed layer habit compared with KBBF. Especially, because of the existence of relatively strong hydrogen bond between NH4+ groups and [Zn2BO3Cl2] layers, NH4Zn2BO3Cl2 crystal exhibits the best growth behavior along the c axis. These results show that they may have prospects as a kind of UV nonlinear optical material. %I ACS Publications