Details

Autor(en) / Beteiligte

• Procopio, Erik F
• Pedrosa, Renan N
• Fábio A L de Souza
• Paz, Wendel S
• Scopel, Wanderlã L

Titel

Tuning the photocatalytic water-splitting capability of two-dimensional α-In2Se3 by strain-driven band gap engineering

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2020-02, Vol.22 (6), p.3520-3526

Ort / Verlag

Cambridge: Royal Society of Chemistry

Erscheinungsjahr

2020

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• In this work, we have investigated the effects of in-plane mechanical strains on the electronic properties of single-layer α-In2Se3 by means of density functional theory (DFT) calculations. Our findings reveal that this system exhibits a semiconductor character with an indirect band gap in the ground state, with a compressive biaxial strain leading to an indirect to direct band gap transition. Remarkably, along with the band gap transition, the system displays promising capability to produce hydrogen gas from a visible light photocatalytic water splitting process.