Ab initio study of electron mobility in V2O5 via polaron hopping. (December 2022)

• Record Type: Journal Article
• Authors: Defrance, Remi; Sklénard, Benoit; Guillaumont, Marc; Li, Jing; Freyss, Michel
• Is Part Of: Solid-state electronics. Volume 198(2022)
• Publication Date: 2022-12
• Subjects: Polaron -- DFT+U -- V2O5 -- Trapping -- Hopping -- Mobility; Semiconductors -- Periodicals; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.sse.2022.108455
• Languages: English
• ISSNs: 0038-1101

Abstract

Abstract: We investigate the polaron transport in V2 O5 using Density Functional Theory (DFT)+U. The Bond Distortion Method (BDM) is utilized to help stabilize an excess electron as a self-trapped polaron. The polaron hopping on a linearly interpolated pathway between two trapping sites is evaluated by Landau–Zener equations with parameters extracted using a model Hamiltonian and DFT ground state energies. The polaronic contribution of the electronic mobility is obtained from the Einstein relation and compared to experimental data. The influence of the Hubbard U correction used in DFT+U on both the polaron static and dynamic properties has also been studied. Highlights: Strong influence of the Hubbard +U value and crystallographic direction on the self-trapped polaron hopping properties. Original and straightforward ab initio computational framework for extracting Landau–Zener parameters. Mobilities computed are in the range of experimental data.