Regular Article

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

¹ Research Team in Thin Films and Nanomaterials (ERCMN), Faculty of Science and Technology, Abdelmalek Essadi University, Tangier, Morocco
² Laboratory of Materials Physics & Subatomics, Department of Physics, Faculty of Science, Ibn Tofail University, BP. 242, 14000 Kenitra, Morocco
³ Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Université Mohammed V, Rabat, Morocco

^* e-mail: temsamani.r@gmail.com

Received: 29 May 2020
Received in final form: 21 July 2020
Accepted: 2 September 2020
Published online: 14 October 2020

Abstract

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 − E_g) . For all types of deposited thin films the position of critical points (CPs) E₀, E₁ and E₂ show good agreement with the experimental data.