First-Principles Band Alignments at the Si:Anatase TiO₂ Interface.

ABSTRACT: TiO₂ has been identified as a promising electron transport layer in Si solar cells. Experiments have revealed that the Si:TiO₂ interface undergoes structural changes depending on how it was fabricated. However, less is understood about the sensitivity of electronic properties, such as band alignments, to these changes. Here, we present first-principles calculations of band alignments between Si and anatase TiO₂, investigating different surface orientations and terminations. By calculating vacuum-level alignments, we observe a large band offset reduction of 2.5 eV for the O-terminated Si slab compared to other terminations. Furthermore, a 0.5 eV increase is found for the anatase (101) surface compared to (001). We compare the band offsets obtained through va

SUBMITTER: Chang Y 

PROVIDER: S-EPMC10249118 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature