Programme

P.1 -- Poster, VCTP-49

Date: Wednesday, 31 July 2024

Time: 08:30 - 10:00

Electronic and optical properties of two dimensonal Bi2WO6 (010) structure: DFT study

D.T.Hien, T.P.T.Linh, P.V.Hai

Faculty of Physics, Hanoi National University of Education, Hanoi, Vietnam 136 Xuan Thuy St., Cau Giay, Hanoi, Vietnam

Bi2WO6 is recognized as a promising material for CO2 reduction due to its distinctive sandwich structure, suitable energy band configuration, and excellent thermal and photostability. Its crystal structure comprises alternating [Bi2O2]2+ and [WO4]2– ionic layers along the [010] direction, with significant hybridization between O 2p and Bi 6s orbitals in the [Bi2O2]2+ layer, providing numerous reactive sites that enhance its photoactivity. In this study, we employ density functional theory (DFT) calculations to investigate the electronic and optical properties of the two-dimensional Bi2WO6 (010) structure. The partial density of states reveals that the O 2s and O 2p orbitals contribute predominantly to the energies below the Fermi level, while the W 5d and Bi 6p orbitals are the primary contributors above the Fermi level. By analyzing the complex dielectric function, we compute various optical parameters, including the refractive index, extinction coefficient, reflectivity, and absorption coefficient, to further elucidate the optical properties of Bi2WO6 (010). The static dielectric constant is found to be 179, and the static refractive index is 13.6. This study provides insights that could further enhance the photocatalytic performance of Bi2WO6 (010).

Presenter: Doan Thi Hien