Ab-initio investigation of electronic and optical properties of vanadium pentoxide (V2O5)

被引：0

作者：

Dhaked, Khushbu ^{[1
]}

Shukla, Rimpy ^{[1
]}

Sharma, Krishna S. ^{[1
]}

Sharma, Ramphal ^{[1
,2
]}

机构：

[1] Department of Physics, IIS (Deemed to be University), Rajasthan, Jaipur,302020, India

[2] Center of NanoScience & Technology, IIS (Deemed to be University), Rajasthan, Jaipur,302020, India

来源：

International Journal of Modern Physics B | 2025年 / 39卷 / 10期

关键词：

Electronic properties - Electronic structure - Energy gap - Optical conductivity - Optical correlation - Refractive index - Vanadium pentoxide;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

DFT is used for making first-principles calculations of electronic and optical properties of V2O5 in its orthorhombic phase, by employing Augmented Plane Waves+local orbital method with Generalized Gradient Approximation and Perdew–Burke–Ernzerhof potential to account for exchange–correlation interactions. The stability of the material is checked through the calculation of cohesive energy and Bader charge analysis is done to find out the electronic charges on different atoms in the unit cell. A DOS gap of about 2.1eV and a direct band gap of about 1.85eV just above the Fermi level is found to occur on using DFT, which is lower than the experimental value of 2.77eV. On using the DFT+U method, with U=4.0eV for Vanadium, a DOS gap of about 2.8eV and an indirect band gap of about 3.0eV are found to occur, which are closer to the experimental result, showing that the DFT+U method better accounts for electronic properties of V2O5. The optical properties, such as dielectric function, reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss function also investigated for V2O5 by using DFT. © 2025 World Scientific Publishing Company.

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