Kumar Vipin, Mishra Rajneesh Kumar, Kumar Pushpendra, Gwag Jin Seog
Department of Physics, Yeungnam University, Gyeongsan, Gyeongbuk, South Korea.
Department of Physics, Manipal University Jaipur, Jaipur, Rajasthan, India.
Luminescence. 2023 Jul;38(7):1307-1318. doi: 10.1002/bio.4405. Epub 2022 Nov 22.
In the present work, the physical properties of alkali-earth metal and transition metal hydroxides are comprehensively investigated using the density functional theory. Here, the alkali-earth metals Ca, Mg, and transition metals Cd, Zn are considered from the II-A and II-B groups in the periodic table of elements. The first principle electronic structure calculations show that these bulk hydroxide materials are direct band gap material. Ca(OH) and Mg(OH) exhibit an insulating behavior with a very large band gap. However, Cd(OH) and Zn(OH) are found to be wide band gap semiconductors. The dielectric and optical studies reveal that these materials have a high degree of anisotropy. Hence, the light propagation in these materials behaves differently in the direction perpendicular and parallel to the optical axis, and exhibits birefringence. Therefore, these materials may be useful for optical communication. The calculated electron energy loss suggests that these materials can also be used for unwanted signal noise suppression. The wide band gap makes them useful for high-power applications. Moreover, Ca(OH) and Mg(OH) are found to be suitable for dielectric medium.
在本工作中，利用密度泛函理论对碱土金属和过渡金属氢氧化物的物理性质进行了全面研究。在此，从元素周期表中的II - A族和II - B族选取了碱土金属钙（Ca）、镁（Mg）以及过渡金属镉（Cd）、锌（Zn）。第一性原理电子结构计算表明，这些块状氢氧化物材料是直接带隙材料。氢氧化钙（Ca(OH)）和氢氧化镁（Mg(OH)）表现出绝缘行为，带隙非常大。然而，氢氧化镉（Cd(OH)）和氢氧化锌（Zn(OH)）被发现是宽带隙半导体。介电和光学研究表明，这些材料具有高度的各向异性。因此，光在这些材料中的传播在垂直于和平行于光轴的方向上表现不同，并呈现出双折射现象。所以，这些材料可能对光通信有用。计算得到的电子能量损失表明，这些材料还可用于抑制不需要的信号噪声。宽带隙使其适用于高功率应用。此外，发现氢氧化钙（Ca(OH)）和氢氧化镁（Mg(OH)）适用于介电介质。
