Optical and Electronic Properties of p‐type Transparent Conductive Oxide Cs2Pb2O3: A Density Functional Theory Study

IF 1.5 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-24 DOI:10.1002/pssb.202400188

Fei‐Yu Chang, Juan Gao, Zhen Jiao, Qi‐Jun Liu, Ying‐Xi Luo, Zheng‐Tang Liu

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Abstract

In this article, the properties of Cs2Pb2O3 have been investigated using the first‐principles method. It covers the relevant structural, stability, electronic properties, conductivity, and optical properties. The phonon spectra and elastic properties analysis show the stability of Cs2Pb2O3, band structure, density of states, charge density diagram, and bond populations are analyzed to show the electronic structure of the system more clearly. The calculated results indicate that considering spin‐orbit coupling (SOC) will reduce the band gap. The charge density diagram and bond populations indicate that the Cs–O bond is mainly ionic and the Pb–O bond is mainly covalent and partially ionic. The analysis of optical properties indicates good transparency, and the calculated hole mobility is 10.88 cm2 V−1 s−1, suggesting that it is a promising p‐type conductive oxide.

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p 型透明导电氧化物 Cs2Pb2O3 的光学和电子特性：密度泛函理论研究

本文采用第一原理方法研究了 Cs2Pb2O3 的性质。研究内容包括相关的结构、稳定性、电子特性、导电性和光学特性。声子光谱和弹性性质分析表明了 Cs2Pb2O3 的稳定性，带状结构、态密度、电荷密度图和键群分析表明了体系的电子结构。计算结果表明，考虑自旋轨道耦合（SOC）会减小带隙。电荷密度图和键群表明，Cs-O 键主要是离子键，Pb-O 键主要是共价键，部分是离子键。光学特性分析表明，这种氧化物具有良好的透明度，计算得出的空穴迁移率为 10.88 cm2 V-1 s-1，这表明它是一种很有前途的 p 型导电氧化物。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physica Status Solidi B-basic Solid State Physics 物理-物理：凝聚态物理

CiteScore

3.30

自引率

6.20%

发文量

321

审稿时长

2 months

期刊介绍： physica status solidi is devoted to the thorough peer review and the rapid publication of new and important results in all fields of solid state and materials physics, from basic science to applications and devices. Being among the largest and most important international publications, the pss journals publish review articles, letters and original work as well as special issues and conference contributions. physica status solidi b – basic solid state physics is devoted to topics such as theoretical and experimental investigations of the atomistic and electronic structure of solids in general, phase transitions, electronic and optical properties of low-dimensional, nano-scale, strongly correlated, or disordered systems, superconductivity, magnetism, ferroelectricity etc.