First Principles Study of Optical and Tunable Electronic Properties of Crystalline Li2TeO3

Оptical and electronic properties of crystalline Li 2 TeO 3 , 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 i...

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Bibliographic Details
Published inBulletin of the Lebedev Physics Institute Vol. 48; no. 5; pp. 152 - 157
Main Author Dey, Aditya
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.05.2021
Springer Nature B.V
Subjects
Crystal structure
Crystallinity
Density functional theory
Electric fields
First principles
Optical properties
Perovskites
Photovoltaic cells
Physics
Physics and Astronomy
Solar cells
Tellurium dioxide
Unit cell
hole transport material
Tellurite glass
electronic and optical properties
density functional theory
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Summary:Оptical and electronic properties of crystalline Li 2 TeO 3 , 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 Li 2 TeO 3 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.
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ISSN:1068-3356
1934-838X
DOI:10.3103/S1068335621050031