Band alignment at the strontium germanate interface with silicon

0570898 - FZÚ 2024 RIV US eng J - Journal Article
Rauch, T. - Márton, Pavel - Botti, S. - Hlinka, Jiří
Band alignment at the strontium germanate interface with silicon.
Physical Review B. Roč. 107, č. 11 (2023), č. článku 115303. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR(CZ) GF21-20110K
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : photocatalytic water splitting * low-cost solid-state photocatalysts * photocathode * large-scale clean energy production
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1103/PhysRevB.107.115303

Photocatalytic water splitting is a promising strategy for large-scale clean energy production. However, efficient and low-cost solid-state photocatalysts are still lacking. We present here first-principles calculations for investigating the suitability of an epitaxial layer of strontium germanate on a Si(100) single crystal as a photocathode. Conduction and valence band offsets at the interface between these two semiconductors were determined using state-of-the-art approximations of density functional theory for the accurate prediction of band alignments. The resulting band lineup is also confirmed by inspection of the spatially resolved density of states. It is concluded that the conduction band offset of the investigated heterostructure is favorable for photocathodic functionality.
Permanent Link: https://hdl.handle.net/11104/0342229