摘要
在Ba_2B_5O_9Cl-NaF体系中,采用高温溶液法生长出了尺寸为7mm×5mm×3mm的透明Na_3Ba_2B_6O_(12)F晶体,并对其进行了X射线衍射(XRD)图谱和红外光谱分析;晶体的电子能带结构和态密度的理论计算结果说明Na_3Ba_2B_6O_(12)F化合物的间接带隙大小为4.646eV,吸收系数计算结果表明其紫外吸收边为4.654eV。
Crystal of Na_3Ba_2B_6O_(12)F with size up to 7 mm× 5 mm× 3 mm was grown by high temperature solution method from the Ba_2B_5O_9Cl and NaF system.The XRD and IR spectra of the sample were measured.The calculated electronic structure and the density of states of Na_3Ba_2B_6O_(12)F suggest that its indirect gap is 4.646 eV.The absorption coefficient calculation shows that the cutoff wavelength of Na_3Ba_2B_6O_(12)F in the ultraviolet region is about 4.654 eV.
出处
《化学世界》
CAS
CSCD
2017年第8期473-477,共5页
Chemical World
基金
河北省科技计划自筹[唐科技20174号(No.16211115)]资助项目
关键词
高温溶液法
晶体生长
硼酸盐
电子结构计算
high temperature solution method
crystal growth
borate
electronic structure calculation
