Large birefringence is important and indispensable for laser technology to meet the application demands.However,it is still a challenge to obtain optical materials with large birefringence that can extend the commerci...Large birefringence is important and indispensable for laser technology to meet the application demands.However,it is still a challenge to obtain optical materials with large birefringence that can extend the commercial birefringent crystals.Herein,we present a birefringence screening and analysis system to explore high-performance optical materials by introducing multiple functional chromophores.Using the high-throughput screening methodology,optical materials with one or two functional chromophores were explored.In particular,the chalcohalides Hg_(3)AsQ_(4)X(Q=S or Se;X=Cl,Br,or I)with multiple functional chromophores were screened out using the density functional theory and high-throughput screening method.The results show that Hg_(3)AsQ_(4)X(Q=S or Se;X=Cl,Br,or I)have an extremely large birefringence(Δn:0.391-0.493 at 1064 nm),two times that of the commercial birefringent crystal CaCO_(3)(0.172 at 1064 nm).And novel birefringent material motifs activated by the synergism of the d10 cation Hg^(2+),the layer of lone pair electrons of As3+cation,and the mixed anions Q^(2-)/X-(Q=S or Se;X=Cl,Br,or I)were found.展开更多
基金supported by the National Natural Science Foundation of China(11774414 and 61835014)Key Research Program of Frontier Sciences,CAS(ZDBS-LY-SLH035)+1 种基金Tianshan Innovation Team Program(2018D14001)the Western Light Foundation of CAS(Y92S191301),Fujian Institute of Innovation,CAS.
文摘Large birefringence is important and indispensable for laser technology to meet the application demands.However,it is still a challenge to obtain optical materials with large birefringence that can extend the commercial birefringent crystals.Herein,we present a birefringence screening and analysis system to explore high-performance optical materials by introducing multiple functional chromophores.Using the high-throughput screening methodology,optical materials with one or two functional chromophores were explored.In particular,the chalcohalides Hg_(3)AsQ_(4)X(Q=S or Se;X=Cl,Br,or I)with multiple functional chromophores were screened out using the density functional theory and high-throughput screening method.The results show that Hg_(3)AsQ_(4)X(Q=S or Se;X=Cl,Br,or I)have an extremely large birefringence(Δn:0.391-0.493 at 1064 nm),two times that of the commercial birefringent crystal CaCO_(3)(0.172 at 1064 nm).And novel birefringent material motifs activated by the synergism of the d10 cation Hg^(2+),the layer of lone pair electrons of As3+cation,and the mixed anions Q^(2-)/X-(Q=S or Se;X=Cl,Br,or I)were found.
