衬底温度对V2O5薄膜结构、电子和光学性能的影响:实验和从头计算研究

IF 0.9 4区物理与天体物理 Q4 PHYSICS, APPLIED

European Physical Journal-applied Physics Pub Date : 2020-09-03 DOI:10.1051/epjap/2020200154

R. Temsamani, A. Talbi, A. Mrigal, M. Addou, K. Nouneh, Karima Guedouch, H. Zaari

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引用次数: 1

摘要

研究了不同衬底温度下沉积的五氧化钒(V2O5)薄膜的光学、结构和电子性能。使用全势投影增强波(PAW)方法进行第一性原理计算，并在Quantum Espresso代码中实现了广义梯度近似(GGA)。结果表明，温度对V2O5薄膜的特性有重要影响。计算了14原子正交超电池结构不同薄膜的介电函数。计算得到的带隙符合线性方程:(αhv) 2 = a (hv−Eg)。对于所有类型的沉积薄膜，临界点(CPs) E0、E1和E2的位置与实验数据吻合较好。

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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Substrate temperature effect on structural, electronic and optical properties of V2O5 thin films: experimental and ab initio study

Optical, structural and electronic properties of vanadium pentoxide (V2O5) thin films deposited with different values of substrate temperature have been investigated. First principles calculations were performed using the Full Potential Projector-Augmented Wave (PAW) method with the Generalized Gradient Approximation (GGA) implemented in Quantum Espresso code. The results are very promising and show that the temperature has an important effect on V2O5 thin films features. Dielectric functions for different thin films are calculated for 14-atom orthorhombic super-cell structure. The calculated band gaps are fitted with a linear equation: (αhv) 2 = A (hv − Eg) . For all types of deposited thin films the position of critical points (CPs) E0, E1 and E2 show good agreement with the experimental data.

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来源期刊

European Physical Journal-applied Physics 物理-物理：应用

CiteScore

1.90

自引率

10.00%

发文量

审稿时长

1.9 months

期刊介绍： EPJ AP an international journal devoted to the promotion of the recent progresses in all fields of applied physics. The articles published in EPJ AP span the whole spectrum of applied physics research.