NaBaBS3: A Promising Infrared Functional Material with Large Birefringence Induced by π-Conjugated BS3 Units

摘要

The first thioborate in the Na-Ba-B-S system NaBaBS3 has been synthesized successfully, together with a new phase of LiBaBS3 (ss-phase). NaBaBS3 shows great potential to be an infrared (IR) birefringence (An) material due to its large An = 0.243, wide band gap (3.96 eV), and high laser-induced damage threshold (S X AGS). The results of structure-property relationship based on the response electron distribution anisotropy and real space atom cutting methods illustrate that the large birefringence is induced from the π-conjugated BS3 units (about 90 contribution). Moreover, a series of thioborates (with BS3 as the only anion group) were investigated about the birefringence, and the results indicate that BS3 could be regarded as a good gene for designing IR birefringent materials.