Materials Today Communications ( IF 3.7 ) Pub Date : 2020-07-02 , DOI: 10.1016/j.mtcomm.2020.101417 P. Yadav , Prabal Dev Bhuyan , S.K. Rout , Yogesh Sonvane , Sanjeev K. Gupta , E. Sinha
Structural and optical properties of , , , and ceramics were investigated. The structural analysis confirmed the scheelite-type tetragonal structure for , and and wolframite-type monoclinic structure for and compounds. The experimentally observed optical band gap (Eg) found to be in the range of 4.17-5.92 eV agree with those calculated with the help of density functional theory. A decrease in band gap value with the decrease in ionic radii of A2+ in the compound was observed. An intense blue-green photoluminescence emission was observed for these materials and correlated with Eg. The environmental factor calculated by complex chemical bond theory has been correlated with the broadening of PL excitation bands. The excitation spectra revealed that there subsists a negative relation between and position of energy levels.
中文翻译:
白钨矿和黑钨矿型钨酸盐的实验研究与理论研究的相关性
的结构和光学性质 , , , 和 陶瓷进行了调查。结构分析证实白钨矿型四方结构为, 和 和黑钨矿型单斜构造 和 化合物。实验观察到的光学带隙(E g)在4.17-5.92 eV的范围内,与借助密度泛函理论计算得出的结果一致。在带隙值的减少与在A的离子半径的减小2+在观察到化合物。这些材料观察到强烈的蓝绿色光致发光,并与E g相关。环境因素复杂化学键理论计算出的峰强度与PL激发谱带的扩展有关。激发光谱表明,两者之间存在负相关 和能量水平的位置。