Programme

P.43 -- Posters, VCTP-51

Date: Tuesday, 4 August 2026

Time: 09:30 - 10:30

First-Principles Study of the Electronic and Optical Properties of Oxygen Vacancy Defects in Bismuth Vanadate

Nguyen Le Bao Tran (1,2), Ngoc Linh Nguyen (2)

(1) Phenikaa Institute of Advanced Study (PIAS), Phenikaa University, Hanoi 12116, Vietnam (2) Faculty of Materials Science and Engineering, Phenikaa University, Hanoi 12116, Vietnam

Bismuth vanadate (BiVO4) is a promising metal oxide semiconductor for photocatalytic and photoelectrochemical applications owing to its suitable band gap and strong visible-light absorption. Understanding the role of intrinsic defects, such as oxygen vacancies, is crucial for improving its photocatalytic performance. In this work, the effects of oxygen vacancies on the structural, electronic, and optical properties of bulk BiVO4 are investigated using Density Functional Theory (DFT) calculations. The oxygen-deficient BiVO4 models are constructed by removing an oxygen atom from the optimized bulk structure. The electronic properties are analyzed through band structure, density of states (DOS), and partial density of states (PDOS) calculations, while the optical properties are evaluated from the complex dielectric function, including the absorption coefficient, refractive index, reflectivity, and optical conductivity. This study aims to elucidate how oxygen vacancies influence the electronic structure and optical response of BiVO4. The findings are expected to provide theoretical insights into defect engineering and contribute to the development of high-performance photocatalytic and photoelectrochemical materials.

Presenter: Nguyen Le Bao Tran