Li Shuaifeng, Jiao Jinmiao, She Yuheng, Ye Ning, Hu Zhanggui, Wu Yicheng, Li Conggang
Tianjin Key Laboratory of Functional Crystal Materials, Institute of Functional Crystal, Tianjin University of Technology, Tianjin 300384, China.
Inorg Chem. 2023 Nov 6;62(44):18315-18321. doi: 10.1021/acs.inorgchem.3c03273. Epub 2023 Oct 23.
Borate materials continue to command considerable attention due to their remarkable capacity for applications in deep ultraviolet (UV) wavelengths. Herein, two new metal borates KSrMBO (M = Al and Ga) were extracted via the application of flux techniques. These two crystals adopt a centrosymmetric space group 2/ (no. 14), showcasing a layered structural configuration composed of isolated [BO] plane triangles and [AlO]/[GaO] tetrahedra. Thermal analysis revealed that KSrMBO (M = Al and Ga) exhibits an incongruent nature and possesses good thermal stability up to 1083 and 983 °C, respectively. Notably, these compounds display a short UV-transmission cutoff edge, approximately around 194 and 200 nm, accompanied by band gaps of 5.47 and 4.83 eV, respectively. Furthermore, KSrMBO (M = Al and Ga) demonstrates a moderate optical birefringence of 0.026 and 0.025, respectively. Additionally, first-principles calculations were employed to shed light on the intricate interplay between the structure and properties of these compounds.
硼酸盐材料因其在深紫外（UV）波长应用方面的卓越能力而持续受到广泛关注。在此，通过助熔剂法制备出了两种新型金属硼酸盐KSrMBO（M = Al和Ga）。这两种晶体属于中心对称空间群2/（编号14），呈现出由孤立的[BO]平面三角形和[AlO]/[GaO]四面体组成的层状结构构型。热分析表明，KSrMBO（M = Al和Ga）具有不一致熔融性质，分别在高达1083和983°C时具有良好的热稳定性。值得注意的是，这些化合物显示出短的紫外透射截止边缘，分别约为194和200 nm，同时带隙分别为5.47和4.83 eV。此外，KSrMBO（M = Al和Ga）的光学双折射分别为0.026和0.025。此外，还采用第一性原理计算来揭示这些化合物结构与性能之间的复杂相互作用。
