论文标题
晶体LI2TEO3的光学和可调电子性能的第一原理研究
First principles study of optical and tunable electronic properties of crystalline Li2TeO3
论文作者
论文摘要
Crystalline Li2Teo3的光学和电子性能是一种校玻璃，在密度功能理论（DFT）实施的软件siesta的框架中进行了研究。该材料具有单斜晶体对称结构和材料的单位或原始细胞，已采用各个方向的周期性来研究这些特性。电子结构表明它是一个宽差半导体，并且在受电场进行时，特性变为金属。该可调属性可用于电子设备的各个领域。所研究的光学特性告诉LI2TEO3可以是一种有前途的材料，用作孔传输材料（HTM），用于开发有效的钙钛矿太阳能电池，包括其他应用。
The optical and electronic properties of crystalline Li2TeO3, which is a tellurite glass, is studied in the framework of density functional theory (DFT) implemented software SIESTA. The material has monoclinic symmetrized structure and the unit or primitive cell of the material, periodic in all directions has been taken to study the properties. The electronic structures show that it is a wide-gap semiconductor and the property changes to metallic when subjected to electric field. This tunable property can be used in various fields of electronics. The optical properties studied tells that Li2TeO3 can be a promising material to be used as a hole transport material (HTM) for developing efficient perovskite solar cell including other applications as well.
