Abstract

Оptical and electronic properties of crystalline Li₂TeO₃, which is a tellurite glass, are studied in the framework of density functional theory (DFT) implemented in the software SIESTA. The material has a 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 its properties change to metallic when subjected to strong 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 cells and other applications as well.

中文翻译：

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晶体Li2TeO3光学和可调电子特性的第一性原理研究

摘要

在 SIESTA 软件中实施的密度泛函理论 (DFT) 框架中，研究了结晶 Li ₂ TeO _{3 的}光学和电子特性，它是一种碲酸盐玻璃。该材料具有单斜对称结构，材料的单元或原始单元在各个方向上具有周期性，已被用于研究其性质。电子结构表明它是一种宽禁带半导体，在强电场作用下其性质会转变为金属。这种可调特性可用于电子学的各个领域。研究的光学性质表明 Li ₂ TeO ₃ 可以用作空穴传输材料（HTM），用于开发高效的钙钛矿太阳能电池和其他应用。